2-{5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}-6-methylpyridine

• ChemBase编号: 323924
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: n1(c(nc(n1)CCSC)Cn1c(c(nc1)C)C)c1nc(ccc1)C
• Canonical SMILES: CSCCc1nc(n(n1)c1cccc(n1)C)Cn1cnc(c1C)C
• InChI: InChI=1S/C17H22N6S/c1-12-6-5-7-16(19-12)23-17(20-15(21-23)8-9-24-4)10-22-11-18-13(2)14(22)3/h5-7,11H,8-10H2,1-4H3
• InChIKey: HEFVRMYGDJXPKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-1-yl}-6-methylpyridine
• IUPAC传统名: 2-{5-[(4,5-dimethylimidazol-1-yl)methyl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-1-yl}-6-methylpyridine
• 别名: 2-{5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-1-yl}-6-methylpyridine

理论计算性质

Provided by Chembridge

• Log P: 2.3
• LOG S: -3.66
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 99.5798 cm^3
• 极化性: 36.92476 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6090583
• LogD (pH = 7.4): 2.5439057
• Log P: 2.701309