4-phenyl-3-[1-(pyrrolidine-1-sulfonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 674825
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(N1CCC(c2n(c(=O)[nH]n2)c2ccccc2)CC1)N1CCCC1
• Canonical SMILES: O=c1[nH]nc(n1c1ccccc1)C1CCN(CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H23N5O3S/c23-17-19-18-16(22(17)15-6-2-1-3-7-15)14-8-12-21(13-9-14)26(24,25)20-10-4-5-11-20/h1-3,6-7,14H,4-5,8-13H2,(H,19,23)
• InChIKey: BXSZBYANXZGZLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-3-[1-(pyrrolidine-1-sulfonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-phenyl-5-[1-(pyrrolidine-1-sulfonyl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-phenyl-5-[1-(pyrrolidin-1-ylsulfonyl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.632314
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9273998
• LogD (pH = 7.4): 0.9250851
• Log P: 0.9274303
• 摩尔折射率: 97.5475 cm^3
• 极化性: 38.34474 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.42
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 2