5-chloro-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(methylamino)benzamide

• ChemBase编号: 654209
• 分子式: C14H18ClN5O
• 平均质量: 307.77862
• 单一同位素质量: 307.1199879
• SMILES: c1(C(=O)N(Cc2n(cnn2)CC)C)c(ccc(c1)Cl)NC
• Canonical SMILES: CNc1ccc(cc1C(=O)N(Cc1nncn1CC)C)Cl
• InChI: InChI=1S/C14H18ClN5O/c1-4-20-9-17-18-13(20)8-19(3)14(21)11-7-10(15)5-6-12(11)16-2/h5-7,9,16H,4,8H2,1-3H3
• InChIKey: SHFMRBBQYHTDRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(methylamino)benzamide
• IUPAC传统名: 5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(methylamino)benzamide
• 别名: 5-chloro-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(methylamino)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2967681
• LogD (pH = 7.4): 1.2972567
• Log P: 1.2972629
• 摩尔折射率: 86.6843 cm^3
• 极化性: 30.859283 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.95
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5