ethyl 5-({[3-(1H-pyrazol-1-yl)phenyl]methyl}carbamoyl)-1H-imidazole-4-carboxylate

• ChemBase编号: 536955
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(c(C(=O)NCc2cc(n3nccc3)ccc2)[nH]cn1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc[nH]c1C(=O)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H17N5O3/c1-2-25-17(24)15-14(19-11-20-15)16(23)18-10-12-5-3-6-13(9-12)22-8-4-7-21-22/h3-9,11H,2,10H2,1H3,(H,18,23)(H,19,20)
• InChIKey: PWQJIQIDUKYDEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({[3-(1H-pyrazol-1-yl)phenyl]methyl}carbamoyl)-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-({[3-(pyrazol-1-yl)phenyl]methyl}carbamoyl)-1H-imidazole-4-carboxylate
• 别名: ethyl 5-({[3-(1H-pyrazol-1-yl)benzyl]amino}carbonyl)-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 6.42563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1613865
• LogD (pH = 7.4): 0.47962666
• Log P: 1.2055202
• 摩尔折射率: 92.2416 cm^3
• 极化性: 34.79214 Å^3
• 极化表面积: 101.9 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: 2
• Log P: 1.61
• LOG S: -3.05
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 7