4-[4-(2-ethylpiperidine-1-carbonyl)-5-methyl-1H-pyrazol-1-yl]-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene

• ChemBase ID: 344815
• Molecular Formular: C25H29N5O
• Molecular Mass: 415.53066
• Monoisotopic Mass: 415.23721057
• SMILES: c1(C(=O)N2C(CC)CCCC2)c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C
• Canonical SMILES: CCC1CCCCN1C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C25H29N5O/c1-3-20-12-6-7-14-29(20)24(31)22-16-27-30(17(22)2)25-26-15-19-11-8-10-18-9-4-5-13-21(18)23(19)28-25/h4-5,9,13,15-16,20H,3,6-8,10-12,14H2,1-2H3
• InChIKey: UGBAFSYIAOJSPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 5.1421094
• LogD (pH = 7.4): 5.1421185
• Log P: 5.1421185
• Molar Refractivity: 123.7817 cm^3
• Polarizability: 47.31642 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 0
• Log P: 4.74
• LOG S: -6.17
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5