5-(4-chlorophenoxy)-4-(1H-imidazol-2-yl)-1,3-dimethyl-1H-pyrazole

• ChemBase编号: 749735
• 分子式: C14H13ClN4O
• 平均质量: 288.73222
• 单一同位素质量: 288.07778874
• SMILES: c1(c(c(nn1C)C)c1ncc[nH]1)Oc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Oc1n(C)nc(c1c1ncc[nH]1)C
• InChI: InChI=1S/C14H13ClN4O/c1-9-12(13-16-7-8-17-13)14(19(2)18-9)20-11-5-3-10(15)4-6-11/h3-8H,1-2H3,(H,16,17)
• InChIKey: PRPDWZPLRZECKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chlorophenoxy)-4-(1H-imidazol-2-yl)-1,3-dimethyl-1H-pyrazole
• IUPAC传统名: 5-(4-chlorophenoxy)-4-(1H-imidazol-2-yl)-1,3-dimethylpyrazole
• 别名: 5-(4-chlorophenoxy)-4-(1H-imidazol-2-yl)-1,3-dimethyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 11.683525
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3384292
• LogD (pH = 7.4): 2.626616
• Log P: 2.632399
• 摩尔折射率: 97.9082 cm^3
• 极化性: 29.945395 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.22
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3