3-cyclopropyl-1-[(4-methylphenyl)methyl]-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazole

• ChemBase编号: 641327
• 分子式: C15H19N3S
• 平均质量: 273.39646
• 单一同位素质量: 273.12996862
• SMILES: n1c(nn(c1CSC)Cc1ccc(cc1)C)C1CC1
• Canonical SMILES: CSCc1nc(nn1Cc1ccc(cc1)C)C1CC1
• InChI: InChI=1S/C15H19N3S/c1-11-3-5-12(6-4-11)9-18-14(10-19-2)16-15(17-18)13-7-8-13/h3-6,13H,7-10H2,1-2H3
• InChIKey: NCSQWKDDBFKRBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-[(4-methylphenyl)methyl]-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-[(4-methylphenyl)methyl]-5-[(methylsulfanyl)methyl]-1,2,4-triazole
• 别名: 3-cyclopropyl-1-(4-methylbenzyl)-5-[(methylthio)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): 3.885698
• LogD (pH = 7.4): 3.8857288
• Log P: 3.8857293
• 摩尔折射率: 92.7338 cm^3
• 极化性: 30.833239 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: 2.55
• LOG S: -3.37
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 5