ethyl 5-(3-ethylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase编号: 714921
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(c(c(c([nH]1)C)C(=O)OCC)C)C(=O)N1CC(NCC1)CC
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N1CCNC(C1)CC
• InChI: InChI=1S/C16H25N3O3/c1-5-12-9-19(8-7-17-12)15(20)14-10(3)13(11(4)18-14)16(21)22-6-2/h12,17-18H,5-9H2,1-4H3
• InChIKey: FHXUEQFEPWSDKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(3-ethylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 5-(3-ethylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
• 别名: ethyl 5-[(3-ethylpiperazin-1-yl)carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 1.17
• LOG S: -2.44
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): -0.7123062
• LogD (pH = 7.4): 1.021626
• Log P: 1.7475601
• 摩尔折射率: 86.2291 cm^3
• 极化性: 32.538265 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.091193
• 质子受体: 3
• 质子供体: 2