N-[(2-ethoxyphenyl)methyl]-N-ethyl-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 394978
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(c2ncc(C(=O)N(Cc3c(OCC)cccc3)CC)cc2)cnnc1
• Canonical SMILES: CCOc1ccccc1CN(C(=O)c1ccc(nc1)n1cnnc1)CC
• InChI: InChI=1S/C19H21N5O2/c1-3-23(12-16-7-5-6-8-17(16)26-4-2)19(25)15-9-10-18(20-11-15)24-13-21-22-14-24/h5-11,13-14H,3-4,12H2,1-2H3
• InChIKey: OMUBEWZSXSKLEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxyphenyl)methyl]-N-ethyl-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[(2-ethoxyphenyl)methyl]-N-ethyl-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-(2-ethoxybenzyl)-N-ethyl-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7307459
• LogD (pH = 7.4): 1.7311488
• Log P: 1.731154
• 摩尔折射率: 111.824 cm^3
• 极化性: 37.282913 Å^3
• 极化表面积: 73.14 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: 0
• Log P: 1.24
• LOG S: -2.82
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7