ethyl 4-{1-[2-(2-oxopyrrolidin-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 773306
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(c2c(ncn2CCN2C(=O)CCC2)c2ccccc2)c(n[nH]c1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1c1n(CCN2CCCC2=O)cnc1c1ccccc1
• InChI: InChI=1S/C21H23N5O3/c1-2-29-21(28)19-16(13-23-24-19)20-18(15-7-4-3-5-8-15)22-14-26(20)12-11-25-10-6-9-17(25)27/h3-5,7-8,13-14H,2,6,9-12H2,1H3,(H,23,24)
• InChIKey: VNJPIYQFDMMACO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[2-(2-oxopyrrolidin-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-{3-[2-(2-oxopyrrolidin-1-yl)ethyl]-5-phenylimidazol-4-yl}-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-{1-[2-(2-oxopyrrolidin-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 10.241592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9034431
• LogD (pH = 7.4): 1.9995761
• Log P: 2.001615
• 摩尔折射率: 108.9623 cm^3
• 极化性: 43.656475 Å^3
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.92
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 8