1-(3-chloro-4-fluorophenyl)-5-(cyclopropylmethyl)-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 408147
• 分子式: C13H13ClFN3
• 平均质量: 265.7138232
• 单一同位素质量: 265.07820333
• SMILES: n1(c(nc(n1)C)CC1CC1)c1cc(c(cc1)F)Cl
• Canonical SMILES: Cc1nn(c(n1)CC1CC1)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C13H13ClFN3/c1-8-16-13(6-9-2-3-9)18(17-8)10-4-5-12(15)11(14)7-10/h4-5,7,9H,2-3,6H2,1H3
• InChIKey: JSMINKGPOLZRSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-fluorophenyl)-5-(cyclopropylmethyl)-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 1-(3-chloro-4-fluorophenyl)-5-(cyclopropylmethyl)-3-methyl-1,2,4-triazole
• 别名: 1-(3-chloro-4-fluorophenyl)-5-(cyclopropylmethyl)-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6623251
• LogD (pH = 7.4): 3.6625962
• Log P: 3.6625998
• 摩尔折射率: 69.6544 cm^3
• 极化性: 26.421658 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.12
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3