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

• ChemBase编号: 641416
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NC1CCN(C(=O)NC2CCCCC2)CC1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC1CCN(CC1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C20H33N5O2/c1-3-11-25-15(2)18(14-21-25)19(26)22-17-9-12-24(13-10-17)20(27)23-16-7-5-4-6-8-16/h14,16-17H,3-13H2,1-2H3,(H,22,26)(H,23,27)
• InChIKey: XRUFQZPIABYFDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.828252
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4973702
• LogD (pH = 7.4): 1.4974147
• Log P: 1.4974154
• 摩尔折射率: 117.6687 cm^3
• 极化性: 40.190273 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.4
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5