N-cyclohexyl-4-(3-ethyl-4-methyl-1H-pyrazole-5-amido)piperidine-1-carboxamide

• ChemBase编号: 383271
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1([nH]nc(c1C)CC)C(=O)NC1CCN(C(=O)NC2CCCCC2)CC1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NC1CCN(CC1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C19H31N5O2/c1-3-16-13(2)17(23-22-16)18(25)20-15-9-11-24(12-10-15)19(26)21-14-7-5-4-6-8-14/h14-15H,3-12H2,1-2H3,(H,20,25)(H,21,26)(H,22,23)
• InChIKey: ZTIBCSCHQYFRRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-(3-ethyl-4-methyl-1H-pyrazole-5-amido)piperidine-1-carboxamide
• IUPAC传统名: N-cyclohexyl-4-(5-ethyl-4-methyl-2H-pyrazole-3-amido)piperidine-1-carboxamide
• 别名: N-cyclohexyl-4-{[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]amino}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.804694
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.560058
• LogD (pH = 7.4): 1.560158
• Log P: 1.5601763
• 摩尔折射率: 102.1675 cm^3
• 极化性: 38.357754 Å^3
• 极化表面积: 90.12 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: 3
• 质子供体: 3
• Log P: 2.01
• LOG S: -3.55
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4