dimethyl[1-(3-{1-propyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)ethyl]amine

• ChemBase编号: 765421
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c12nc([nH]c1cnn2CCC)c1cc(C(N(C)C)C)ccc1
• Canonical SMILES: CCCn1ncc2c1nc([nH]2)c1cccc(c1)C(N(C)C)C
• InChI: InChI=1S/C17H23N5/c1-5-9-22-17-15(11-18-22)19-16(20-17)14-8-6-7-13(10-14)12(2)21(3)4/h6-8,10-12H,5,9H2,1-4H3,(H,19,20)
• InChIKey: MDJOVJWXDYCQDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[1-(3-{1-propyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)ethyl]amine
• IUPAC传统名: dimethyl[1-(3-{1-propyl-4H-pyrazolo[3,4-d]imidazol-5-yl}phenyl)ethyl]amine
• 别名: N,N-dimethyl-1-[3-(1-propyl-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl)phenyl]ethanamine

理论计算性质

JChem

• Acid pKa: 9.595927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.37926048
• LogD (pH = 7.4): 1.0820571
• Log P: 2.3513374
• 摩尔折射率: 111.4097 cm^3
• 极化性: 35.423203 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -3.54
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5