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

• ChemBase编号: 729886
• 分子式: C24H33N5O2
• 平均质量: 423.55112
• 单一同位素质量: 423.26342532
• SMILES: c12c(nn(c1CCN(C2)Cc1[nH]c2c(c1)cccc2)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)Cc1cc2c([nH]1)cccc2)CCC(C)C
• InChI: InChI=1S/C24H33N5O2/c1-17(2)8-12-29-22-9-11-28(15-19-14-18-6-4-5-7-21(18)26-19)16-20(22)23(27-29)24(30)25-10-13-31-3/h4-7,14,17,26H,8-13,15-16H2,1-3H3,(H,25,30)
• InChIKey: XZNDTZLUJYFTLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-indol-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-indol-2-ylmethyl)-N-(2-methoxyethyl)-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1H-indol-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: 14.071869
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4754968
• LogD (pH = 7.4): 2.7333307
• Log P: 2.8410363
• 摩尔折射率: 135.447 cm^3
• 极化性: 48.200535 Å^3
• 极化表面积: 75.18 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: 5
• 质子供体: 2
• Log P: 3.24
• LOG S: -5.61
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 7