5-(5-chloro-2,4-dimethoxyphenyl)-1-(cyclopropylmethyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 835464
• 分子式: C16H17ClN4O2
• 平均质量: 332.78478
• 单一同位素质量: 332.10400348
• SMILES: c12nc(c3c(cc(c(c3)Cl)OC)OC)[nH]c1cnn2CC1CC1
• Canonical SMILES: COc1cc(OC)c(cc1c1[nH]c2c(n1)n(nc2)CC1CC1)Cl
• InChI: InChI=1S/C16H17ClN4O2/c1-22-13-6-14(23-2)11(17)5-10(13)15-19-12-7-18-21(16(12)20-15)8-9-3-4-9/h5-7,9H,3-4,8H2,1-2H3,(H,19,20)
• InChIKey: IVVIMQCCZZIWIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-chloro-2,4-dimethoxyphenyl)-1-(cyclopropylmethyl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 5-(5-chloro-2,4-dimethoxyphenyl)-1-(cyclopropylmethyl)-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-(5-chloro-2,4-dimethoxyphenyl)-1-(cyclopropylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.031249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7760122
• LogD (pH = 7.4): 2.7834241
• Log P: 2.7924266
• 摩尔折射率: 108.8488 cm^3
• 极化性: 34.54085 Å^3
• 极化表面积: 64.96 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: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.63
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 5