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

• ChemBase编号: 715292
• 分子式: C16H15ClN6O
• 平均质量: 342.7829
• 单一同位素质量: 342.09958681
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NC(c1ncncc1)C
• Canonical SMILES: CC(c1ccncn1)NC(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C16H15ClN6O/c1-11(14-6-7-18-10-19-14)20-16(24)15-9-23(22-21-15)8-12-4-2-3-5-13(12)17/h2-7,9-11H,8H2,1H3,(H,20,24)
• InChIKey: PVUWTTJMUIKXON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.653457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2600908
• LogD (pH = 7.4): 2.2600915
• Log P: 2.2601135
• 摩尔折射率: 101.5875 cm^3
• 极化性: 33.86575 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 1.02
• LOG S: -4.02
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5