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

• ChemBase编号: 682014
• 分子式: C18H23ClN6O2
• 平均质量: 390.86722
• 单一同位素质量: 390.15710169
• SMILES: c1(n(ncc1)C1CCN(C(=O)NCC)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C18H23ClN6O2/c1-2-20-18(27)24-11-8-13(9-12-24)25-16(7-10-21-25)23-17(26)22-15-6-4-3-5-14(15)19/h3-7,10,13H,2,8-9,11-12H2,1H3,(H,20,27)(H2,22,23,26)
• InChIKey: RETUWUMVDUGLQT-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-ethylpiperidine-1-carboxamide
• IUPAC传统名: 4-(5-{[(2-chlorophenyl)carbamoyl]amino}pyrazol-1-yl)-N-ethylpiperidine-1-carboxamide
• 别名: 4-[5-({[(2-chlorophenyl)amino]carbonyl}amino)-1H-pyrazol-1-yl]-N-ethyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.833729
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7404277
• LogD (pH = 7.4): 1.7403371
• Log P: 1.7404898
• 摩尔折射率: 117.0586 cm^3
• 极化性: 39.186996 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: 1.7
• LOG S: -6.24
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 3