N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 725685
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c1(C(=O)N(Cc2c(c(c(cn2)C)OC)C)C)[nH]nnc1
• Canonical SMILES: COc1c(C)cnc(c1C)CN(C(=O)c1cnn[nH]1)C
• InChI: InChI=1S/C13H17N5O2/c1-8-5-14-11(9(2)12(8)20-4)7-18(3)13(19)10-6-15-17-16-10/h5-6H,7H2,1-4H3,(H,15,16,17)
• InChIKey: XGYFBZQIGMNGQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methyl-3H-1,2,3-triazole-4-carboxamide
• 别名: N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N-methyl-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 5.9936423
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46759716
• LogD (pH = 7.4): -0.6147846
• Log P: -0.27685863
• 摩尔折射率: 75.3308 cm^3
• 极化性: 27.58109 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.45
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4