2-(6-chloro-2H-1,3-benzodioxol-5-yl)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-imidazole

• ChemBase编号: 323787
• 分子式: C17H17ClN4O2
• 平均质量: 344.79548
• 单一同位素质量: 344.10400348
• SMILES: c1(c2n(ccn2)CCc2c([nH]nc2C)C)c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Clc1cc2OCOc2cc1c1nccn1CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H17ClN4O2/c1-10-12(11(2)21-20-10)3-5-22-6-4-19-17(22)13-7-15-16(8-14(13)18)24-9-23-15/h4,6-8H,3,5,9H2,1-2H3,(H,20,21)
• InChIKey: CWCYIMUCDDWVSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-chloro-2H-1,3-benzodioxol-5-yl)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-imidazole
• IUPAC传统名: 2-(6-chloro-2H-1,3-benzodioxol-5-yl)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]imidazole
• 别名: 4-{2-[2-(6-chloro-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 16.232962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.502617
• LogD (pH = 7.4): 2.965792
• Log P: 2.97875
• 摩尔折射率: 102.379 cm^3
• 极化性: 35.22382 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.79
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 4