2-methyl-3-[4-(pyrrolidine-1-sulfonyl)phenyl]-6-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 627025
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: S(=O)(=O)(N1CCCC1)c1ccc(c2c(nc(n3cnnc3)cc2)C)cc1
• Canonical SMILES: Cc1nc(ccc1c1ccc(cc1)S(=O)(=O)N1CCCC1)n1cnnc1
• InChI: InChI=1S/C18H19N5O2S/c1-14-17(8-9-18(21-14)22-12-19-20-13-22)15-4-6-16(7-5-15)26(24,25)23-10-2-3-11-23/h4-9,12-13H,2-3,10-11H2,1H3
• InChIKey: OBZYJMWBEWVWSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[4-(pyrrolidine-1-sulfonyl)phenyl]-6-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 2-methyl-3-[4-(pyrrolidine-1-sulfonyl)phenyl]-6-(1,2,4-triazol-4-yl)pyridine
• 别名: 2-methyl-3-[4-(pyrrolidin-1-ylsulfonyl)phenyl]-6-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3664585
• LogD (pH = 7.4): 1.3902081
• Log P: 1.3905196
• 摩尔折射率: 111.5992 cm^3
• 极化性: 39.58157 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: 1.71
• LOG S: -3.35
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 3