[(3-{1-butyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)methyl]dimethylamine

• ChemBase编号: 838653
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c12nc([nH]c1cnn2CCCC)c1cc(CN(C)C)ccc1
• Canonical SMILES: CCCCn1ncc2c1nc([nH]2)c1cccc(c1)CN(C)C
• InChI: InChI=1S/C17H23N5/c1-4-5-9-22-17-15(11-18-22)19-16(20-17)14-8-6-7-13(10-14)12-21(2)3/h6-8,10-11H,4-5,9,12H2,1-3H3,(H,19,20)
• InChIKey: XOKVWGKVLJKGFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{1-butyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)methyl]dimethylamine
• IUPAC传统名: [(3-{1-butyl-4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)methyl]dimethylamine
• 别名: 1-[3-(1-butyl-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl)phenyl]-N,N-dimethylmethanamine

理论计算性质

JChem

• Acid pKa: 9.483008
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23184156
• LogD (pH = 7.4): 1.3820864
• Log P: 2.5422575
• 摩尔折射率: 111.5919 cm^3
• 极化性: 35.423626 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 3.94
• LOG S: -3.73
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6