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

• ChemBase编号: 488095
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(N1CC(c2n(c(=O)[nH]n2)c2ccccc2)CCC1)N1CCCC1
• Canonical SMILES: O=c1[nH]nc(n1c1ccccc1)C1CCCN(C1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H23N5O3S/c23-17-19-18-16(22(17)15-8-2-1-3-9-15)14-7-6-12-21(13-14)26(24,25)20-10-4-5-11-20/h1-3,8-9,14H,4-7,10-13H2,(H,19,23)
• InChIKey: RKBGRRCYYXBKQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.248867
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0832653
• LogD (pH = 7.4): 1.0776924
• Log P: 1.0833378
• 摩尔折射率: 97.3935 cm^3
• 极化性: 38.34473 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: -0.94
• LOG S: -2.46
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 2