ethyl 4-[1-(cyclopent-3-en-1-yl)-4-phenyl-1H-imidazol-5-yl]-1H-pyrazole-3-carboxylate

• ChemBase编号: 443051
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(c2n(cnc2c2ccccc2)C2CC=CC2)c(n[nH]c1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1c1c(ncn1C1CC=CC1)c1ccccc1
• InChI: InChI=1S/C20H20N4O2/c1-2-26-20(25)18-16(12-22-23-18)19-17(14-8-4-3-5-9-14)21-13-24(19)15-10-6-7-11-15/h3-9,12-13,15H,2,10-11H2,1H3,(H,22,23)
• InChIKey: IYOVBWLCBBPLID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.235636
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4277813
• LogD (pH = 7.4): 3.5198734
• Log P: 3.5218534
• 摩尔折射率: 101.3065 cm^3
• 极化性: 40.31521 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.86
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6