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

• ChemBase编号: 469931
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1(c2cc(C(=O)N(C(c3c(cc(cc3)OC)OC)C)C)ccn2)cnnc1
• Canonical SMILES: COc1ccc(c(c1)OC)C(N(C(=O)c1ccnc(c1)n1cnnc1)C)C
• InChI: InChI=1S/C19H21N5O3/c1-13(16-6-5-15(26-3)10-17(16)27-4)23(2)19(25)14-7-8-20-18(9-14)24-11-21-22-12-24/h5-13H,1-4H3
• InChIKey: AXVWRNPVSKYAGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2761335
• LogD (pH = 7.4): 1.2764379
• Log P: 1.2764418
• 摩尔折射率: 113.2088 cm^3
• 极化性: 37.978462 Å^3
• 极化表面积: 82.37 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: 6
• 质子供体: 0
• Log P: 0.12
• LOG S: -3.29
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 6