4-{5-cyclopropyl-4-[4-(propan-2-yl)piperazine-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: 423326
• Molecular Formular: C27H32N6O
• Molecular Mass: 456.58258
• Monoisotopic Mass: 456.26375967
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C1CC1)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)C
• InChI: InChI=1S/C27H32N6O/c1-18(2)31-12-14-32(15-13-31)26(34)23-17-29-33(25(23)20-10-11-20)27-28-16-21-8-5-7-19-6-3-4-9-22(19)24(21)30-27/h3-4,6,9,16-18,20H,5,7-8,10-15H2,1-2H3
• InChIKey: DINFDXZAPKFGSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-cyclopropyl-4-[4-(propan-2-yl)piperazine-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-isopropylpiperazine-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-isopropyl-1-piperazinyl)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): 2.6443598
• LogD (pH = 7.4): 4.163458
• Log P: 4.396927
• Molar Refractivity: 135.1078 cm^3
• Polarizability: 51.795155 Å^3
• Polar Surface Area: 67.15 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: 4.52
• LOG S: -5.35
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3