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

• ChemBase编号: 665825
• 分子式: C19H19N5
• 平均质量: 317.38766
• 单一同位素质量: 317.16404563
• SMILES: c12nc([nH]c1cnn2c1ccccc1)c1cc(CN(C)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)c1[nH]c2c(n1)n(nc2)c1ccccc1)C
• InChI: InChI=1S/C19H19N5/c1-23(2)13-14-7-6-8-15(11-14)18-21-17-12-20-24(19(17)22-18)16-9-4-3-5-10-16/h3-12H,13H2,1-2H3,(H,21,22)
• InChIKey: TVHMMFCTBPSUKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.40946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11238222
• LogD (pH = 7.4): 1.7150135
• Log P: 2.842897
• 摩尔折射率: 107.1766 cm^3
• 极化性: 38.461575 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 4.29
• LOG S: -4.17
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4