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

• ChemBase编号: 635767
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c12c(nn(c1CCN(C2)C(CC)C)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: CCC(N1CCc2c(C1)c(nn2CC)C(=O)NCc1ccc(cc1)OC)C
• InChI: InChI=1S/C21H30N4O2/c1-5-15(3)24-12-11-19-18(14-24)20(23-25(19)6-2)21(26)22-13-16-7-9-17(27-4)10-8-16/h7-10,15H,5-6,11-14H2,1-4H3,(H,22,26)
• InChIKey: KHHSSRUVZRVTLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(butan-2-yl)-1-ethyl-N-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[(4-methoxyphenyl)methyl]-5-(sec-butyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-sec-butyl-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: 14.106968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38894656
• LogD (pH = 7.4): 2.1379278
• Log P: 2.7533727
• 摩尔折射率: 119.9205 cm^3
• 极化性: 41.135735 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.32
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4