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

• ChemBase编号: 463995
• 分子式: C17H21N5S2
• 平均质量: 359.51214
• 单一同位素质量: 359.1238377
• SMILES: n1(c(nc(n1)CCSC)Cc1sc(nc1C)C)c1nccc(c1)C
• Canonical SMILES: CSCCc1nc(n(n1)c1nccc(c1)C)Cc1sc(nc1C)C
• InChI: InChI=1S/C17H21N5S2/c1-11-5-7-18-16(9-11)22-17(20-15(21-22)6-8-23-4)10-14-12(2)19-13(3)24-14/h5,7,9H,6,8,10H2,1-4H3
• InChIKey: GMIKUMBCDVZMAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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): 3.8780217
• LogD (pH = 7.4): 3.8816879
• Log P: 3.8817348
• 摩尔折射率: 101.6845 cm^3
• 极化性: 37.880966 Å^3
• 极化表面积: 56.49 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.19
• 极化表面积: 56.49 Å^2