5-{1-[(4-methanesulfonylphenyl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 622248
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2ccc(S(=O)(=O)C)cc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C15H20N4O2S/c1-11-16-15(18-17-11)14-4-3-9-19(14)10-12-5-7-13(8-6-12)22(2,20)21/h5-8,14H,3-4,9-10H2,1-2H3,(H,16,17,18)
• InChIKey: MNVAROPJFLHRAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(4-methanesulfonylphenyl)methyl]pyrrolidin-2-yl}-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 3-{1-[(4-methanesulfonylphenyl)methyl]pyrrolidin-2-yl}-5-methyl-2H-1,2,4-triazole
• 别名: 3-methyl-5-{1-[4-(methylsulfonyl)benzyl]pyrrolidin-2-yl}-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.358041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3372146
• LogD (pH = 7.4): 1.3355894
• Log P: 1.3801912
• 摩尔折射率: 87.3161 cm^3
• 极化性: 33.602215 Å^3
• 极化表面积: 78.95 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: 1
• Log P: -0.56
• LOG S: -0.05
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4