2-[5-(1-methanesulfonylpyrrolidin-2-yl)-3-phenyl-1H-1,2,4-triazol-1-yl]-3-methylpyridine

• ChemBase编号: 392272
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: n1(c(nc(n1)c1ccccc1)C1N(S(=O)(=O)C)CCC1)c1ncccc1C
• Canonical SMILES: Cc1cccnc1n1nc(nc1C1CCCN1S(=O)(=O)C)c1ccccc1
• InChI: InChI=1S/C19H21N5O2S/c1-14-8-6-12-20-18(14)24-19(16-11-7-13-23(16)27(2,25)26)21-17(22-24)15-9-4-3-5-10-15/h3-6,8-10,12,16H,7,11,13H2,1-2H3
• InChIKey: LZYJETIRFIGUCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-methanesulfonylpyrrolidin-2-yl)-3-phenyl-1H-1,2,4-triazol-1-yl]-3-methylpyridine
• IUPAC传统名: 2-[5-(1-methanesulfonylpyrrolidin-2-yl)-3-phenyl-1,2,4-triazol-1-yl]-3-methylpyridine
• 别名: 3-methyl-2-{5-[1-(methylsulfonyl)pyrrolidin-2-yl]-3-phenyl-1H-1,2,4-triazol-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.162384
• LogD (pH = 7.4): 3.1624696
• Log P: 3.1624706
• 摩尔折射率: 115.2309 cm^3
• 极化性: 40.784077 Å^3
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.93
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 3