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编号: 632578
• 分子式: C29H32N6O2
• 平均质量: 496.60338
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 1-[5-(1H-indol-2-ylmethyl)-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
• 别名: 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

理论计算性质

JChem

• Acid pKa: 14.111625
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1450756
• LogD (pH = 7.4): 2.3745673
• Log P: 2.4741087
• 摩尔折射率: 155.7795 cm^3
• 极化性: 55.66385 Å^3
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.61
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 6