1-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-[2-(methylsulfanyl)propyl]-1H-1,2,3-triazole

• ChemBase编号: 400431
• 分子式: C13H20ClN5S
• 平均质量: 313.8494
• 单一同位素质量: 313.11279435
• SMILES: n1(nc(c(c1C)Cl)C)CCn1nnc(c1)CC(SC)C
• Canonical SMILES: CSC(Cc1nnn(c1)CCn1nc(c(c1C)Cl)C)C
• InChI: InChI=1S/C13H20ClN5S/c1-9(20-4)7-12-8-18(17-15-12)5-6-19-11(3)13(14)10(2)16-19/h8-9H,5-7H2,1-4H3
• InChIKey: VASUWXFEMIIOBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-[2-(methylsulfanyl)propyl]-1H-1,2,3-triazole
• IUPAC传统名: 1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-[2-(methylsulfanyl)propyl]-1,2,3-triazole
• 别名: 1-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-[2-(methylthio)propyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6865642
• LogD (pH = 7.4): 2.6870909
• Log P: 2.6870975
• 摩尔折射率: 106.9975 cm^3
• 极化性: 31.992338 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.97
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6