N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 356826
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)NCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CNC(=O)c1nnn(c1)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H20N6O/c1-14-11-15(2)22-18(21-14)12-20-19(26)17-13-25(24-23-17)10-6-9-16-7-4-3-5-8-16/h3-9,11,13H,10,12H2,1-2H3,(H,20,26)/b9-6+
• InChIKey: NMSKEGQFYRANOS-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.454064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.313121
• LogD (pH = 7.4): 2.3133845
• Log P: 2.3134234
• 摩尔折射率: 111.8233 cm^3
• 极化性: 37.22813 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 1.6
• LOG S: -5.85
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6