N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-3-(piperidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 519859
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S(=O)(=O)(NC(c1[nH]c(=O)[nH]n1)C)c1cc(C(=O)N2CCCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC(c1n[nH]c(=O)[nH]1)C)N1CCCCC1
• InChI: InChI=1S/C16H21N5O4S/c1-11(14-17-16(23)19-18-14)20-26(24,25)13-7-5-6-12(10-13)15(22)21-8-3-2-4-9-21/h5-7,10-11,20H,2-4,8-9H2,1H3,(H2,17,18,19,23)
• InChIKey: JISKUQVJABQFSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-3-(piperidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3-(piperidine-1-carbonyl)benzenesulfonamide
• 别名: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-3-(piperidin-1-ylcarbonyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.357238
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6609891
• LogD (pH = 7.4): 0.6195917
• Log P: 0.66154605
• 摩尔折射率: 95.2268 cm^3
• 极化性: 36.751026 Å^3
• 极化表面积: 119.97 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: 3
• Log P: -0.68
• LOG S: -2.7
• 极化表面积: 128.02 Å^2
• 可自由旋转的化学键: 4