N-({1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide

• ChemBase编号: 836019
• 分子式: C21H30N4O3S
• 平均质量: 418.5529
• 单一同位素质量: 418.20386184
• SMILES: c1(C(=O)N2CC(CNS(=O)(=O)Cc3ccccc3)CCC2)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1)C
• InChI: InChI=1S/C21H30N4O3S/c1-16(2)11-19-12-20(24-23-19)21(26)25-10-6-9-18(14-25)13-22-29(27,28)15-17-7-4-3-5-8-17/h3-5,7-8,12,16,18,22H,6,9-11,13-15H2,1-2H3,(H,23,24)
• InChIKey: VWBYQEIERFMASX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• IUPAC传统名: N-({1-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]piperidin-3-yl}methyl)-1-phenylmethanesulfonamide
• 别名: N-({1-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methyl)-1-phenylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.69641
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9626578
• LogD (pH = 7.4): 1.960686
• Log P: 1.9628001
• 摩尔折射率: 114.7449 cm^3
• 极化性: 44.344704 Å^3
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.34
• LOG S: -5.3
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 6