ethyl 4-{[(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)carbamoyl]amino}piperidine-1-carboxylate

• ChemBase编号: 540499
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: c1(n(nc(c1)C)C1CCCCC1)NC(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Nc1cc(nn1C1CCCCC1)C
• InChI: InChI=1S/C19H31N5O3/c1-3-27-19(26)23-11-9-15(10-12-23)20-18(25)21-17-13-14(2)22-24(17)16-7-5-4-6-8-16/h13,15-16H,3-12H2,1-2H3,(H2,20,21,25)
• InChIKey: BLSZTZCFWCYLEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.88
• LOG S: -4.41
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 114.3513 cm^3
• 极化性: 39.268448 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.289426
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7781736
• LogD (pH = 7.4): 1.7786711
• Log P: 1.778678