4-{5-cyclopropyl-4-[4-(pyridin-4-yl)piperidine-1-carbonyl]-1H-pyrazol-1-yl}-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene

• ChemBase ID: 546751
• Molecular Formular: C30H30N6O
• Molecular Mass: 490.5988
• Monoisotopic Mass: 490.24810961
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C1CC1)C(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C30H30N6O/c37-29(35-16-12-21(13-17-35)20-10-14-31-15-11-20)26-19-33-36(28(26)23-8-9-23)30-32-18-24-6-3-5-22-4-1-2-7-25(22)27(24)34-30/h1-2,4,7,10-11,14-15,18-19,21,23H,3,5-6,8-9,12-13,16-17H2
• InChIKey: KCVZRFLOFRBJRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-cyclopropyl-4-[4-(pyridin-4-yl)piperidine-1-carbonyl]-1H-pyrazol-1-yl}-3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaene
• IUPAC Traditional name: 4-{5-cyclopropyl-4-[4-(pyridin-4-yl)piperidine-1-carbonyl]pyrazol-1-yl}-3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaene
• Synonyms: 2-(5-cyclopropyl-4-{[4-(4-pyridinyl)-1-piperidinyl]carbonyl}-1H-pyrazol-1-yl)-6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.7147927
• LogD (pH = 7.4): 4.828225
• Log P: 4.8299413
• Molar Refractivity: 144.519 cm^3
• Polarizability: 55.28107 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.11
• LOG S: -7.69
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4