3-cyclopropyl-1-(3,4-difluorophenyl)-5-[(propan-2-ylsulfanyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 600635
• 分子式: C15H17F2N3S
• 平均质量: 309.3773864
• 单一同位素质量: 309.111125
• SMILES: n1(nc(nc1CSC(C)C)C1CC1)c1cc(c(cc1)F)F
• Canonical SMILES: CC(SCc1nc(nn1c1ccc(c(c1)F)F)C1CC1)C
• InChI: InChI=1S/C15H17F2N3S/c1-9(2)21-8-14-18-15(10-3-4-10)19-20(14)11-5-6-12(16)13(17)7-11/h5-7,9-10H,3-4,8H2,1-2H3
• InChIKey: BBSJSLJUHXBSKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-(3,4-difluorophenyl)-5-[(propan-2-ylsulfanyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-(3,4-difluorophenyl)-5-[(isopropylsulfanyl)methyl]-1,2,4-triazole
• 别名: 3-cyclopropyl-1-(3,4-difluorophenyl)-5-[(isopropylthio)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): 4.1364045
• LogD (pH = 7.4): 4.1364183
• Log P: 4.1364183
• 摩尔折射率: 82.2369 cm^3
• 极化性: 31.009602 Å^3
• 极化表面积: 30.71 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: 2
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.32
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 5