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

• ChemBase编号: 572800
• 分子式: C16H15ClN6O
• 平均质量: 342.7829
• 单一同位素质量: 342.09958681
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N(Cc1ncncc1)C
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N(Cc1ccncn1)C
• InChI: InChI=1S/C16H15ClN6O/c1-22(9-14-6-7-18-11-19-14)16(24)15-10-23(21-20-15)8-12-2-4-13(17)5-3-12/h2-7,10-11H,8-9H2,1H3
• InChIKey: GSVDDORFTGEVMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-methyl-N-(pyrimidin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-methyl-N-(pyrimidin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-methyl-N-(4-pyrimidinylmethyl)-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): 1.9150021
• LogD (pH = 7.4): 1.9150249
• Log P: 1.9150252
• 摩尔折射率: 101.9903 cm^3
• 极化性: 33.860516 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: 5
• 质子供体: 0
• Log P: -0.57
• LOG S: -2.52
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5