2-{3-cyclopropyl-5-[1-(prop-2-en-1-ylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}-3-methylpyridine

• ChemBase编号: 590135
• 分子式: C16H20N4S
• 平均质量: 300.4218
• 单一同位素质量: 300.14086766
• SMILES: n1(c(nc(n1)C1CC1)C(SCC=C)C)c1ncccc1C
• Canonical SMILES: C=CCSC(c1nc(nn1c1ncccc1C)C1CC1)C
• InChI: InChI=1S/C16H20N4S/c1-4-10-21-12(3)16-18-14(13-7-8-13)19-20(16)15-11(2)6-5-9-17-15/h4-6,9,12-13H,1,7-8,10H2,2-3H3
• InChIKey: SWHODUHILXETHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopropyl-5-[1-(prop-2-en-1-ylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}-3-methylpyridine
• IUPAC传统名: 2-{3-cyclopropyl-5-[1-(prop-2-en-1-ylsulfanyl)ethyl]-1,2,4-triazol-1-yl}-3-methylpyridine
• 别名: 2-{5-[1-(allylthio)ethyl]-3-cyclopropyl-1H-1,2,4-triazol-1-yl}-3-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.344588
• LogD (pH = 7.4): 4.344685
• Log P: 4.344686
• 摩尔折射率: 89.4419 cm^3
• 极化性: 33.466118 Å^3
• 极化表面积: 43.6 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: 3.31
• LOG S: -4.22
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 6