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

• ChemBase编号: 461911
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c12c(nn(c1CCN(C2)Cc1ncc[nH]1)Cc1cc(OC)ccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)Cc1ncc[nH]1)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H26N6O2/c1-3-22-21(28)20-17-13-26(14-19-23-8-9-24-19)10-7-18(17)27(25-20)12-15-5-4-6-16(11-15)29-2/h4-6,8-9,11H,3,7,10,12-14H2,1-2H3,(H,22,28)(H,23,24)
• InChIKey: UXHNARQOQHKBRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.604425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4569264
• LogD (pH = 7.4): 1.1080736
• Log P: 1.1366369
• 摩尔折射率: 123.1235 cm^3
• 极化性: 42.03073 Å^3
• 极化表面积: 88.07 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: 6
• 质子供体: 2
• Log P: 1.24
• LOG S: -3.87
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 5