ethyl 4-(3-methyl-1-propyl-1H-pyrazole-4-amido)piperidine-1-carboxylate

• ChemBase编号: 405309
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(C(=O)NC2CCN(C(=O)OCC)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cn(nc1C)CCC
• InChI: InChI=1S/C16H26N4O3/c1-4-8-20-11-14(12(3)18-20)15(21)17-13-6-9-19(10-7-13)16(22)23-5-2/h11,13H,4-10H2,1-3H3,(H,17,21)
• InChIKey: ZMIAFOBTNPMTNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(3-methyl-1-propyl-1H-pyrazole-4-amido)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(3-methyl-1-propylpyrazole-4-amido)piperidine-1-carboxylate
• 别名: ethyl 4-{[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.60218
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71578676
• LogD (pH = 7.4): 0.7159204
• Log P: 0.7159223
• 摩尔折射率: 98.8951 cm^3
• 极化性: 33.14085 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.73
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6