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

• ChemBase编号: 841264
• 分子式: C16H16N6
• 平均质量: 292.33844
• 单一同位素质量: 292.14364454
• SMILES: c12c([nH]c(n1)c1c(n(nc1)C)c1ccccc1)c(nn2C)C
• Canonical SMILES: Cn1ncc(c1c1ccccc1)c1[nH]c2c(n1)n(nc2C)C
• InChI: InChI=1S/C16H16N6/c1-10-13-16(22(3)20-10)19-15(18-13)12-9-17-21(2)14(12)11-7-5-4-6-8-11/h4-9H,1-3H3,(H,18,19)
• InChIKey: MORPJKLOGGJNPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.610237
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8378536
• LogD (pH = 7.4): 1.8267527
• Log P: 1.8496039
• 摩尔折射率: 117.6842 cm^3
• 极化性: 34.13553 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.53
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5