N-{[1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methyl}-4-methoxybenzene-1-sulfonamide

• ChemBase编号: 364007
• 分子式: C20H28N4O4S
• 平均质量: 420.52572
• 单一同位素质量: 420.1831264
• SMILES: c1(C(=O)N2CC(CNS(=O)(=O)c3ccc(cc3)OC)CCC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCCC(C1)CNS(=O)(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C20H28N4O4S/c1-4-18-14(2)19(23-22-18)20(25)24-11-5-6-15(13-24)12-21-29(26,27)17-9-7-16(28-3)8-10-17/h7-10,15,21H,4-6,11-13H2,1-3H3,(H,22,23)
• InChIKey: VRZPCFCSZFWQGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methyl}-4-methoxybenzene-1-sulfonamide
• IUPAC传统名: N-{[1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)piperidin-3-yl]methyl}-4-methoxybenzenesulfonamide
• 别名: N-({1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methyl)-4-methoxybenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.429288
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8247082
• LogD (pH = 7.4): 1.8244635
• Log P: 1.8248262
• 摩尔折射率: 112.5123 cm^3
• 极化性: 43.102562 Å^3
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.05
• LOG S: -4.69
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 4