4-[5-(methanesulfonylmethyl)-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl]-3-methylpyridine

• ChemBase编号: 658068
• 分子式: C13H18N4O2S
• 平均质量: 294.37262
• 单一同位素质量: 294.11504684
• SMILES: c1(n(nc(n1)C(C)C)c1c(cncc1)C)CS(=O)(=O)C
• Canonical SMILES: Cc1cnccc1n1nc(nc1CS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C13H18N4O2S/c1-9(2)13-15-12(8-20(4,18)19)17(16-13)11-5-6-14-7-10(11)3/h5-7,9H,8H2,1-4H3
• InChIKey: IOFCOFIJWSWZRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(methanesulfonylmethyl)-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl]-3-methylpyridine
• IUPAC传统名: 4-[3-isopropyl-5-(methanesulfonylmethyl)-1,2,4-triazol-1-yl]-3-methylpyridine
• 别名: 4-{3-isopropyl-5-[(methylsulfonyl)methyl]-1H-1,2,4-triazol-1-yl}-3-methylpyridine

理论计算性质

JChem

• Acid pKa: 16.887817
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.39423296
• LogD (pH = 7.4): 0.9573028
• Log P: 1.3856832
• 摩尔折射率: 78.4695 cm^3
• 极化性: 30.701813 Å^3
• 极化表面积: 77.74 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: 5
• 质子供体: 0
• Log P: 0.13
• LOG S: -2.77
• 极化表面积: 77.74 Å^2
• 可自由旋转的化学键: 4