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

• ChemBase编号: 499349
• 分子式: C23H32N6O2
• 平均质量: 424.53918
• 单一同位素质量: 424.25867429
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c([nH]1)cccc2)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)Cc1nc2c([nH]1)cccc2)CCC(C)C
• InChI: InChI=1S/C23H32N6O2/c1-16(2)8-12-29-20-9-11-28(15-21-25-18-6-4-5-7-19(18)26-21)14-17(20)22(27-29)23(30)24-10-13-31-3/h4-7,16H,8-15H2,1-3H3,(H,24,30)(H,25,26)
• InChIKey: ZLHFYUOCVLSSIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.479057
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7256035
• LogD (pH = 7.4): 2.1715236
• Log P: 2.1816978
• 摩尔折射率: 132.7205 cm^3
• 极化性: 47.310333 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.81
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 7