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

• ChemBase编号: 622702
• 分子式: C22H29ClN6O2
• 平均质量: 444.95766
• 单一同位素质量: 444.20405188
• SMILES: c1(n(ncc1)C1CCN(C(=O)NC2CCCCC2)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccccc1Cl)Nc1ccnn1C1CCN(CC1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C22H29ClN6O2/c23-18-8-4-5-9-19(18)26-21(30)27-20-10-13-24-29(20)17-11-14-28(15-12-17)22(31)25-16-6-2-1-3-7-16/h4-5,8-10,13,16-17H,1-3,6-7,11-12,14-15H2,(H,25,31)(H2,26,27,30)
• InChIKey: HXHSMVBEBRPVFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-cyclohexylpiperidine-1-carboxamide
• IUPAC传统名: 4-(5-{[(2-chlorophenyl)carbamoyl]amino}pyrazol-1-yl)-N-cyclohexylpiperidine-1-carboxamide
• 别名: 4-[5-({[(2-chlorophenyl)amino]carbonyl}amino)-1H-pyrazol-1-yl]-N-cyclohexyl-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): 3.1828897
• LogD (pH = 7.4): 3.1827996
• Log P: 3.1829524
• 摩尔折射率: 133.3242 cm^3
• 极化性: 45.801617 Å^3
• 极化表面积: 91.29 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: 4
• 质子供体: 3
• Log P: 3.28
• LOG S: -7.54
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 4