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

• ChemBase编号: 626511
• 分子式: C25H26N4O5
• 平均质量: 462.49774
• 单一同位素质量: 462.19031995
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc2c(OCO2)cc1)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C25H26N4O5/c1-3-29-20-10-11-28(25(31)17-6-9-21-22(12-17)34-15-33-21)14-19(20)23(27-29)24(30)26-13-16-4-7-18(32-2)8-5-16/h4-9,12H,3,10-11,13-15H2,1-2H3,(H,26,30)
• InChIKey: LEYBEMMYESDJPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.990255
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.161769
• LogD (pH = 7.4): 2.1617694
• Log P: 2.1617696
• 摩尔折射率: 136.9377 cm^3
• 极化性: 47.26116 Å^3
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.47
• LOG S: -5.28
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 4