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

• ChemBase编号: 498688
• 分子式: C15H16N6OS
• 平均质量: 328.39214
• 单一同位素质量: 328.11063016
• SMILES: n1(nc(nc1CSc1oc(nn1)C)C1CC1)c1ncccc1C
• Canonical SMILES: Cc1nnc(o1)SCc1nc(nn1c1ncccc1C)C1CC1
• InChI: InChI=1S/C15H16N6OS/c1-9-4-3-7-16-14(9)21-12(17-13(20-21)11-5-6-11)8-23-15-19-18-10(2)22-15/h3-4,7,11H,5-6,8H2,1-2H3
• InChIKey: ODDFYRVKAAONDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4641497
• LogD (pH = 7.4): 2.4642491
• Log P: 2.4642506
• 摩尔折射率: 90.5009 cm^3
• 极化性: 32.879025 Å^3
• 极化表面积: 82.52 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: 6
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.01
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 5