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

• ChemBase编号: 849988
• 分子式: C16H17N5S2
• 平均质量: 343.46968
• 单一同位素质量: 343.09253757
• SMILES: n1(nc(nc1CSc1nc(cs1)C)C1CC1)c1c(cncc1)C
• Canonical SMILES: Cc1csc(n1)SCc1nc(nn1c1ccncc1C)C1CC1
• InChI: InChI=1S/C16H17N5S2/c1-10-7-17-6-5-13(10)21-14(19-15(20-21)12-3-4-12)9-23-16-18-11(2)8-22-16/h5-8,12H,3-4,9H2,1-2H3
• InChIKey: CPQKFANBXHAVBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5042973
• LogD (pH = 7.4): 3.062302
• Log P: 3.496315
• 摩尔折射率: 94.621 cm^3
• 极化性: 36.150574 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.53
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5