1-benzyl-N,N-dimethyl-5-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 381260
• 分子式: C25H28N6O
• 平均质量: 428.52942
• 单一同位素质量: 428.23245955
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1nc2c(n1C)cccc2)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)Cc1nc2c(n1C)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C25H28N6O/c1-28(2)25(32)24-19-16-30(17-23-26-20-11-7-8-12-22(20)29(23)3)14-13-21(19)31(27-24)15-18-9-5-4-6-10-18/h4-12H,13-17H2,1-3H3
• InChIKey: AELCGEIDOALIMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N,N-dimethyl-5-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-N,N-dimethyl-5-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-benzyl-N,N-dimethyl-5-[(1-methyl-1H-benzimidazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2319038
• LogD (pH = 7.4): 2.7754316
• Log P: 2.7895806
• 摩尔折射率: 137.6608 cm^3
• 极化性: 48.778267 Å^3
• 极化表面积: 59.19 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: 6
• 质子供体: 0
• Log P: 2.1
• LOG S: -4.34
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 5