3-{[4-(3-chloro-4-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}-N,N-dimethylbenzamide

• ChemBase编号: 571815
• 分子式: C18H16ClFN4O
• 平均质量: 358.7972432
• 单一同位素质量: 358.09966705
• SMILES: n1nc(cn1Cc1cc(C(=O)N(C)C)ccc1)c1cc(c(cc1)F)Cl
• Canonical SMILES: CN(C(=O)c1cccc(c1)Cn1nnc(c1)c1ccc(c(c1)Cl)F)C
• InChI: InChI=1S/C18H16ClFN4O/c1-23(2)18(25)14-5-3-4-12(8-14)10-24-11-17(21-22-24)13-6-7-16(20)15(19)9-13/h3-9,11H,10H2,1-2H3
• InChIKey: KRLPDOHFNZYIKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-chloro-4-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}-N,N-dimethylbenzamide
• IUPAC传统名: 3-{[4-(3-chloro-4-fluorophenyl)-1,2,3-triazol-1-yl]methyl}-N,N-dimethylbenzamide
• 别名: 3-{[4-(3-chloro-4-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}-N,N-dimethylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.822517
• LogD (pH = 7.4): 3.8225179
• Log P: 3.8225179
• 摩尔折射率: 106.5882 cm^3
• 极化性: 36.639526 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.5
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4