N-[2-(2,3-dimethoxyphenyl)ethyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 465961
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1(c2cc(C(=O)NCCc3c(c(OC)ccc3)OC)ccn2)cnnc1
• Canonical SMILES: COc1c(CCNC(=O)c2ccnc(c2)n2cnnc2)cccc1OC
• InChI: InChI=1S/C18H19N5O3/c1-25-15-5-3-4-13(17(15)26-2)6-9-20-18(24)14-7-8-19-16(10-14)23-11-21-22-12-23/h3-5,7-8,10-12H,6,9H2,1-2H3,(H,20,24)
• InChIKey: AOSNSEKKLVXVKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dimethoxyphenyl)ethyl]-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-[2-(2,3-dimethoxyphenyl)ethyl]-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-[2-(2,3-dimethoxyphenyl)ethyl]-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.550085
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.92451775
• LogD (pH = 7.4): 0.92484766
• Log P: 0.9248519
• 摩尔折射率: 108.6483 cm^3
• 极化性: 36.147484 Å^3
• 极化表面积: 91.16 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: 1
• Log P: 0.46
• LOG S: -2.17
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 7