1-[5-(1H-indol-2-ylmethyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one

• ChemBase ID: 632578
• Molecular Formular: C29H32N6O2
• Molecular Mass: 496.60338
• Monoisotopic Mass: 496.25867429
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)Cc1[nH]c2c(c1)cccc2)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)c1nn(c2c1CN(CC2)Cc1cc2c([nH]1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C29H32N6O2/c36-27-12-15-34(17-13-30-27)29(37)28-24-20-33(19-23-18-22-8-4-5-9-25(22)31-23)14-11-26(24)35(32-28)16-10-21-6-2-1-3-7-21/h1-9,18,31H,10-17,19-20H2,(H,30,36)
• InChIKey: PJEIUGJCKAUEGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(1H-indol-2-ylmethyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[5-(1H-indol-2-ylmethyl)-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
• Synonyms: 1-{[5-(1H-indol-2-ylmethyl)-1-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl]carbonyl}-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.111625
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1450756
• LogD (pH = 7.4): 2.3745673
• Log P: 2.4741087
• Molar Refractivity: 155.7795 cm^3
• Polarizability: 55.66385 Å^3
• Polar Surface Area: 86.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.58
• LOG S: -4.61
• Polar Surface Area: 86.26 Å^2
• Rotatable Bonds: 6