5-(2H-1,3-benzodioxole-5-carbonyl)-1-(cyclopropylmethyl)-N-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 634433
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc2c(OCO2)cc1)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc2c(c1)OCO2)CC1CC1
• InChI: InChI=1S/C21H24N4O4/c1-2-22-20(26)19-15-11-24(8-7-16(15)25(23-19)10-13-3-4-13)21(27)14-5-6-17-18(9-14)29-12-28-17/h5-6,9,13H,2-4,7-8,10-12H2,1H3,(H,22,26)
• InChIKey: UIBRMBYLGMSQAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxole-5-carbonyl)-1-(cyclopropylmethyl)-N-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2H-1,3-benzodioxole-5-carbonyl)-1-(cyclopropylmethyl)-N-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1,3-benzodioxol-5-ylcarbonyl)-1-(cyclopropylmethyl)-N-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.001695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3755442
• LogD (pH = 7.4): 1.3755449
• Log P: 1.3755449
• 摩尔折射率: 117.8039 cm^3
• 极化性: 39.967293 Å^3
• 极化表面积: 85.69 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: 1
• Log P: 1.56
• LOG S: -4.71
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 4