4-(1-methyl-5-{[(4-methyl-1,3-thiazol-2-yl)sulfanyl]methyl}-1H-1,2,4-triazol-3-yl)pyridine

• ChemBase编号: 639987
• 分子式: C13H13N5S2
• 平均质量: 303.40582
• 单一同位素质量: 303.06123744
• SMILES: n1c(nn(c1CSc1nc(cs1)C)C)c1ccncc1
• Canonical SMILES: Cc1csc(n1)SCc1nc(nn1C)c1ccncc1
• InChI: InChI=1S/C13H13N5S2/c1-9-7-19-13(15-9)20-8-11-16-12(17-18(11)2)10-3-5-14-6-4-10/h3-7H,8H2,1-2H3
• InChIKey: DJJUFEGYRUGWGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-5-{[(4-methyl-1,3-thiazol-2-yl)sulfanyl]methyl}-1H-1,2,4-triazol-3-yl)pyridine
• IUPAC传统名: 4-(1-methyl-5-{[(4-methyl-1,3-thiazol-2-yl)sulfanyl]methyl}-1,2,4-triazol-3-yl)pyridine
• 别名: 4-(1-methyl-5-{[(4-methyl-1,3-thiazol-2-yl)thio]methyl}-1H-1,2,4-triazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4718857
• LogD (pH = 7.4): 2.4730597
• Log P: 2.4730744
• 摩尔折射率: 103.509 cm^3
• 极化性: 31.44587 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.75
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4