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

• ChemBase编号: 653084
• 分子式: C16H21ClN6
• 平均质量: 332.83114
• 单一同位素质量: 332.15162238
• SMILES: c12c([nH]c(n1)c1c(n(nc1C)C)Cl)c(nn2C1CCCCC1)C
• Canonical SMILES: Cc1nn(c(c1c1[nH]c2c(n1)n(nc2C)C1CCCCC1)Cl)C
• InChI: InChI=1S/C16H21ClN6/c1-9-12(14(17)22(3)20-9)15-18-13-10(2)21-23(16(13)19-15)11-7-5-4-6-8-11/h11H,4-8H2,1-3H3,(H,18,19)
• InChIKey: AVTUJIFZOVZOIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.372567
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.524304
• LogD (pH = 7.4): 2.4936528
• Log P: 2.5320735
• 摩尔折射率: 123.0821 cm^3
• 极化性: 35.317657 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: 3.6
• LOG S: -4.71
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 2