N-{[1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide

• ChemBase编号: 565396
• 分子式: C16H22N4O3S2
• 平均质量: 382.50088
• 单一同位素质量: 382.11333258
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC(CNS(=O)(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1nn(c(c1)C)C)N1CCCC(C1)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C16H22N4O3S2/c1-12-9-14(18-19(12)2)16(21)20-7-3-5-13(11-20)10-17-25(22,23)15-6-4-8-24-15/h4,6,8-9,13,17H,3,5,7,10-11H2,1-2H3
• InChIKey: WMPYUPGPAPVARS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• IUPAC传统名: N-{[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]methyl}thiophene-2-sulfonamide
• 别名: N-({1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}methyl)-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.798524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3724973
• LogD (pH = 7.4): 1.3576577
• Log P: 1.3726946
• 摩尔折射率: 108.1714 cm^3
• 极化性: 37.483086 Å^3
• 极化表面积: 84.3 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: 6
• 质子供体: 1
• Log P: 1.06
• LOG S: -4.67
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4