2,6-dimethoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 673430
• 分子式: C12H15N5O3
• 平均质量: 277.2792
• 单一同位素质量: 277.11748937
• SMILES: n1c(n[nH]c1C)CNC(=O)c1c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C12H15N5O3/c1-7-14-9(17-16-7)6-13-11(18)8-4-5-10(19-2)15-12(8)20-3/h4-5H,6H2,1-3H3,(H,13,18)(H,14,16,17)
• InChIKey: AQRLZLPFFKDVCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 2,6-dimethoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyridine-3-carboxamide
• 别名: 2,6-dimethoxy-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 9.045168
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.68141097
• LogD (pH = 7.4): 0.6724207
• Log P: 0.68187034
• 摩尔折射率: 72.8551 cm^3
• 极化性: 26.545643 Å^3
• 极化表面积: 102.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.67
• LOG S: -1.79
• 极化表面积: 102.02 Å^2
• 可自由旋转的化学键: 5