N-ethyl-N-[1-(4-methoxyphenyl)propyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 434582
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c2nc(C(=O)N(C(c3ccc(cc3)OC)CC)CC)ccc2)cnnc1
• Canonical SMILES: COc1ccc(cc1)C(N(C(=O)c1cccc(n1)n1cnnc1)CC)CC
• InChI: InChI=1S/C20H23N5O2/c1-4-18(15-9-11-16(27-3)12-10-15)25(5-2)20(26)17-7-6-8-19(23-17)24-13-21-22-14-24/h6-14,18H,4-5H2,1-3H3
• InChIKey: MXBCTYOXOGVFHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[1-(4-methoxyphenyl)propyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-ethyl-N-[1-(4-methoxyphenyl)propyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-ethyl-N-[1-(4-methoxyphenyl)propyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.699192
• LogD (pH = 7.4): 2.6992924
• Log P: 2.6992936
• 摩尔折射率: 115.6462 cm^3
• 极化性: 39.12637 Å^3
• 极化表面积: 73.14 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.19
• 极化表面积: 73.14 Å^2