5-cyclopropyl-4-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]-1-methyl-1H-pyrazole

• ChemBase编号: 317385
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(c2nc(c[nH]2)c2ccc(cc2)OCC)c(n(nc1)C)C1CC1
• Canonical SMILES: CCOc1ccc(cc1)c1c[nH]c(n1)c1cnn(c1C1CC1)C
• InChI: InChI=1S/C18H20N4O/c1-3-23-14-8-6-12(7-9-14)16-11-19-18(21-16)15-10-20-22(2)17(15)13-4-5-13/h6-11,13H,3-5H2,1-2H3,(H,19,21)
• InChIKey: ACDLJYAXWJEYDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-4-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]-1-methyl-1H-pyrazole
• IUPAC传统名: 5-cyclopropyl-4-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]-1-methylpyrazole
• 别名: 5-cyclopropyl-4-[4-(4-ethoxyphenyl)-1H-imidazol-2-yl]-1-methyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 12.58625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0724354
• LogD (pH = 7.4): 3.1616728
• Log P: 3.162949
• 摩尔折射率: 111.3369 cm^3
• 极化性: 36.036327 Å^3
• 极化表面积: 55.73 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: 3
• 质子供体: 1
• Log P: 4.34
• LOG S: -5.15
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5