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

• ChemBase编号: 744829
• 分子式: C16H15N5O
• 平均质量: 293.3232
• 单一同位素质量: 293.12766013
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCc1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCCc1cccnc1
• InChI: InChI=1S/C16H15N5O/c22-16(18-10-8-13-5-4-9-17-11-13)15-12-21(20-19-15)14-6-2-1-3-7-14/h1-7,9,11-12H,8,10H2,(H,18,22)
• InChIKey: BQXJHQOANLHMHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.634109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8429254
• LogD (pH = 7.4): 1.9324892
• Log P: 1.933817
• 摩尔折射率: 83.5905 cm^3
• 极化性: 31.744902 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -0.87
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5