4-{1-benzyl-5-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazin-2-one

• ChemBase编号: 835225
• 分子式: C27H29N7O2
• 平均质量: 483.56486
• 单一同位素质量: 483.2382732
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1nc2c(n1C)cccc2)C(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1nn(c2c1CN(CC2)Cc1nc2c(n1C)cccc2)Cc1ccccc1
• InChI: InChI=1S/C27H29N7O2/c1-31-23-10-6-5-9-21(23)29-24(31)17-32-13-11-22-20(16-32)26(27(36)33-14-12-28-25(35)18-33)30-34(22)15-19-7-3-2-4-8-19/h2-10H,11-18H2,1H3,(H,28,35)
• InChIKey: FMTWFWLBLXITAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-benzyl-5-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazin-2-one
• IUPAC传统名: 4-{1-benzyl-5-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazin-2-one
• 别名: 4-({1-benzyl-5-[(1-methyl-1H-benzimidazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}carbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.664877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9552884
• LogD (pH = 7.4): 1.4986317
• Log P: 1.5127723
• 摩尔折射率: 148.4953 cm^3
• 极化性: 52.92766 Å^3
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.2
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 5