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

• ChemBase编号: 416955
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: c12c([nH]c(n1)c1c(c(cc(c1)Cl)OC)OC)c(nn2CCCC)C
• Canonical SMILES: CCCCn1nc(c2c1nc([nH]2)c1cc(Cl)cc(c1OC)OC)C
• InChI: InChI=1S/C17H21ClN4O2/c1-5-6-7-22-17-14(10(2)21-22)19-16(20-17)12-8-11(18)9-13(23-3)15(12)24-4/h8-9H,5-7H2,1-4H3,(H,19,20)
• InChIKey: UQFKAYJYKXJCKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.768049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4526727
• LogD (pH = 7.4): 3.450988
• Log P: 3.4671185
• 摩尔折射率: 115.3719 cm^3
• 极化性: 37.010906 Å^3
• 极化表面积: 64.96 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: 4
• 质子供体: 1
• Log P: 4.28
• LOG S: -5.4
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 6