ethyl 4-[4-phenyl-1-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1H-imidazol-5-yl]-1H-pyrazole-3-carboxylate

• ChemBase编号: 643843
• 分子式: C17H16N8O2
• 平均质量: 364.36134
• 单一同位素质量: 364.13962179
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2nnn[nH]2)c(n[nH]c1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1c1n(cnc1c1ccccc1)Cc1nnn[nH]1
• InChI: InChI=1S/C17H16N8O2/c1-2-27-17(26)15-12(8-19-22-15)16-14(11-6-4-3-5-7-11)18-10-25(16)9-13-20-23-24-21-13/h3-8,10H,2,9H2,1H3,(H,19,22)(H,20,21,23,24)
• InChIKey: IBWNULRSAFQHCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-phenyl-1-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1H-imidazol-5-yl]-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-[5-phenyl-3-(1H-1,2,3,4-tetrazol-5-ylmethyl)imidazol-4-yl]-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-[4-phenyl-1-(1H-tetrazol-5-ylmethyl)-1H-imidazol-5-yl]-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 4.7789993
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7037273
• LogD (pH = 7.4): -0.0021150338
• Log P: 0.9792746
• 摩尔折射率: 99.9769 cm^3
• 极化性: 38.54669 Å^3
• 极化表面积: 127.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.87
• 极化表面积: 127.26 Å^2
• 可自由旋转的化学键: 7