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

• ChemBase编号: 852352
• 分子式: C17H17ClN6O
• 平均质量: 356.80948
• 单一同位素质量: 356.11523687
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(C(c1ncncc1)C)C
• Canonical SMILES: CC(N(C(=O)c1nnn(c1)Cc1ccccc1Cl)C)c1ccncn1
• InChI: InChI=1S/C17H17ClN6O/c1-12(15-7-8-19-11-20-15)23(2)17(25)16-10-24(22-21-16)9-13-5-3-4-6-14(13)18/h3-8,10-12H,9H2,1-2H3
• InChIKey: YAXAVLMCUYFCDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-methyl-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): 2.4837673
• LogD (pH = 7.4): 2.4837892
• Log P: 2.4837894
• 摩尔折射率: 106.4842 cm^3
• 极化性: 35.69763 Å^3
• 极化表面积: 76.8 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: 0
• Log P: 0.92
• LOG S: -3.31
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5