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

• ChemBase编号: 429871
• 分子式: C19H23ClN6O2
• 平均质量: 402.87792
• 单一同位素质量: 402.15710169
• SMILES: c1(n(ncc1)C1CCN(C(=O)NCC=C)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: C=CCNC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C19H23ClN6O2/c1-2-10-21-19(28)25-12-8-14(9-13-25)26-17(7-11-22-26)24-18(27)23-16-6-4-3-5-15(16)20/h2-7,11,14H,1,8-10,12-13H2,(H,21,28)(H2,23,24,27)
• InChIKey: VNJIDAKHKSZZRC-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-(prop-2-en-1-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-(5-{[(2-chlorophenyl)carbamoyl]amino}pyrazol-1-yl)-N-(prop-2-en-1-yl)piperidine-1-carboxamide
• 别名: N-allyl-4-[5-({[(2-chlorophenyl)amino]carbonyl}amino)-1H-pyrazol-1-yl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.833715
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1148696
• LogD (pH = 7.4): 2.114779
• Log P: 2.1149318
• 摩尔折射率: 121.4727 cm^3
• 极化性: 40.771915 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: 1.86
• LOG S: -6.46
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 5