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

• ChemBase编号: 377739
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1(c2ncc(C(=O)N(CC(c3cc(O)ccc3)O)CC)cc2)cnnc1
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)n1cnnc1)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C18H19N5O3/c1-2-22(10-16(25)13-4-3-5-15(24)8-13)18(26)14-6-7-17(19-9-14)23-11-20-21-12-23/h3-9,11-12,16,24-25H,2,10H2,1H3
• InChIKey: VXOXEAOAOAZCSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.361599
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.59764886
• LogD (pH = 7.4): 0.5934213
• Log P: 0.598117
• 摩尔折射率: 108.5556 cm^3
• 极化性: 36.01731 Å^3
• 极化表面积: 104.37 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: -0.62
• LOG S: -1.98
• 极化表面积: 104.37 Å^2