N-(butan-2-yl)-4-(5-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidine-1-carboxamide

• ChemBase编号: 413011
• 分子式: C20H27ClN6O2
• 平均质量: 418.92038
• 单一同位素质量: 418.18840181
• SMILES: c1(n(ncc1)C1CCN(C(=O)NC(CC)C)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: CCC(NC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1Cl)C
• InChI: InChI=1S/C20H27ClN6O2/c1-3-14(2)23-20(29)26-12-9-15(10-13-26)27-18(8-11-22-27)25-19(28)24-17-7-5-4-6-16(17)21/h4-8,11,14-15H,3,9-10,12-13H2,1-2H3,(H,23,29)(H2,24,25,28)
• InChIKey: RTSPAXMZGFBZLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-4-(5-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-(5-{[(2-chlorophenyl)carbamoyl]amino}pyrazol-1-yl)-N-(sec-butyl)piperidine-1-carboxamide
• 别名: N-(sec-butyl)-4-[5-({[(2-chlorophenyl)amino]carbonyl}amino)-1H-pyrazol-1-yl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.833731
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.679525
• LogD (pH = 7.4): 2.6794345
• Log P: 2.6795874
• 摩尔折射率: 126.0014 cm^3
• 极化性: 42.851883 Å^3
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.38
• LOG S: -6.91
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 4