N-{3-[1-(3-chloro-2-fluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]propyl}acetamide

• ChemBase编号: 395953
• 分子式: C17H22ClFN4O
• 平均质量: 352.8341832
• 单一同位素质量: 352.14661724
• SMILES: n1(nc(nc1CCCNC(=O)C)CC(C)C)c1c(c(Cl)ccc1)F
• Canonical SMILES: CC(Cc1nn(c(n1)CCCNC(=O)C)c1cccc(c1F)Cl)C
• InChI: InChI=1S/C17H22ClFN4O/c1-11(2)10-15-21-16(8-5-9-20-12(3)24)23(22-15)14-7-4-6-13(18)17(14)19/h4,6-7,11H,5,8-10H2,1-3H3,(H,20,24)
• InChIKey: KUGFPEAYLSFKED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[1-(3-chloro-2-fluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]propyl}acetamide
• IUPAC传统名: N-{3-[2-(3-chloro-2-fluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]propyl}acetamide
• 别名: N-{3-[1-(3-chloro-2-fluorophenyl)-3-isobutyl-1H-1,2,4-triazol-5-yl]propyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.399146
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5659406
• LogD (pH = 7.4): 3.565967
• Log P: 3.5659676
• 摩尔折射率: 93.7145 cm^3
• 极化性: 35.817574 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.61
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7