N-methyl-1-phenyl-N-[1-(pyrimidin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 405419
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N(C(c1ncncc1)C)C
• Canonical SMILES: CC(N(C(=O)c1nnn(c1)c1ccccc1)C)c1ccncn1
• InChI: InChI=1S/C16H16N6O/c1-12(14-8-9-17-11-18-14)21(2)16(23)15-10-22(20-19-15)13-6-4-3-5-7-13/h3-12H,1-2H3
• InChIKey: MVCQWSSTAGRIRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-phenyl-N-[1-(pyrimidin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-phenyl-N-[1-(pyrimidin-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-phenyl-N-[1-(4-pyrimidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8132079
• LogD (pH = 7.4): 1.8132298
• Log P: 1.8132302
• 摩尔折射率: 86.5251 cm^3
• 极化性: 32.698795 Å^3
• 极化表面积: 76.8 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: 0
• Log P: -0.41
• LOG S: -2.41
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4