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

• ChemBase编号: 531859
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c12c(nn(c1CCN(C2)Cc1ccncc1)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)Cc1ccncc1)CCC(C)C
• InChI: InChI=1S/C21H31N5O2/c1-16(2)6-12-26-19-7-11-25(14-17-4-8-22-9-5-17)15-18(19)20(24-26)21(27)23-10-13-28-3/h4-5,8-9,16H,6-7,10-15H2,1-3H3,(H,23,27)
• InChIKey: IFUXKKSYOKEEDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.083222
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35384178
• LogD (pH = 7.4): 1.5212064
• Log P: 1.6046008
• 摩尔折射率: 122.3261 cm^3
• 极化性: 42.09913 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 1.75
• LOG S: -4.02
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7