ethyl 5-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase编号: 428396
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(c(c(c([nH]1)C)C(=O)OCC)C)C(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N1CCC(CC1)c1[nH]ncc1CC
• InChI: InChI=1S/C20H28N4O3/c1-5-14-11-21-23-18(14)15-7-9-24(10-8-15)19(25)17-12(3)16(13(4)22-17)20(26)27-6-2/h11,15,22H,5-10H2,1-4H3,(H,21,23)
• InChIKey: HGXZDPVVZOHEOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 5-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• 别名: ethyl 5-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2,4-dimethyl-1H-pyrrole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 11.094584
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.719663
• LogD (pH = 7.4): 2.719723
• Log P: 2.7198017
• 摩尔折射率: 106.6006 cm^3
• 极化性: 39.182053 Å^3
• 极化表面积: 91.08 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: 2
• Log P: 2.36
• LOG S: -3.93
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 6