ethyl 2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]amino}-1H-imidazole-5-carboxylate

• ChemBase编号: 579584
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)Nc2[nH]c(cn2)C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)c1cnc([nH]1)NC(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C16H22N6O3/c1-4-25-14(23)13-8-17-15(18-13)19-16(24)21-6-5-12(9-21)22-11(3)7-10(2)20-22/h7-8,12H,4-6,9H2,1-3H3,(H2,17,18,19,24)
• InChIKey: AODXQSIZTFVFIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]amino}-1H-imidazole-5-carboxylate
• IUPAC传统名: ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonylamino]-3H-imidazole-4-carboxylate
• 别名: ethyl 2-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]carbonyl}amino)-1H-imidazole-5-carboxylate

理论计算性质

JChem

• Acid pKa: 6.109966
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5941566
• LogD (pH = 7.4): -0.10235365
• Log P: 0.6795431
• 摩尔折射率: 103.7708 cm^3
• 极化性: 34.254105 Å^3
• 极化表面积: 105.14 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: 5
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.56
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 5