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

• ChemBase编号: 753005
• 分子式: C26H30N6O2
• 平均质量: 458.5554
• 单一同位素质量: 458.24302423
• SMILES: c1(c2c(n(n1)CCc1ccccc1)CCN(C2)Cc1ccncc1)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)c1nn(c2c1CN(CC2)Cc1ccncc1)CCc1ccccc1
• InChI: InChI=1S/C26H30N6O2/c33-24-10-15-31(17-13-28-24)26(34)25-22-19-30(18-21-6-11-27-12-7-21)14-9-23(22)32(29-25)16-8-20-4-2-1-3-5-20/h1-7,11-12H,8-10,13-19H2,(H,28,33)
• InChIKey: CMWNVHLYHNVIDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-phenylethyl)-5-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[1-(2-phenylethyl)-5-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-1,4-diazepan-5-one
• 别名: 1-{[1-(2-phenylethyl)-5-(4-pyridinylmethyl)-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: 14.056281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.025133863
• LogD (pH = 7.4): 1.1611625
• Log P: 1.2376732
• 摩尔折射率: 142.6586 cm^3
• 极化性: 49.56215 Å^3
• 极化表面积: 83.36 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: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.96
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6