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

• ChemBase编号: 364798
• 分子式: C24H26N6O
• 平均质量: 414.50284
• 单一同位素质量: 414.21680948
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1nc2c([nH]1)cccc2)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)Cc1nc2c([nH]1)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C24H26N6O/c1-28(2)24(31)23-18-15-29(16-22-25-19-10-6-7-11-20(19)26-22)13-12-21(18)30(27-23)14-17-8-4-3-5-9-17/h3-11H,12-16H2,1-2H3,(H,25,26)
• InChIKey: JTCMIZWKFBHWIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.48014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.121253
• LogD (pH = 7.4): 2.5561318
• Log P: 2.5659044
• 摩尔折射率: 132.7641 cm^3
• 极化性: 47.015903 Å^3
• 极化表面积: 70.05 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: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -4.51
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5