4-chloro-1-methyl-3-[1-(1-phenylethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrazole

• ChemBase编号: 726263
• 分子式: C16H15ClN6
• 平均质量: 326.7835
• 单一同位素质量: 326.10467219
• SMILES: c12nc(c3c(cn(n3)C)Cl)[nH]c2cnn1C(c1ccccc1)C
• Canonical SMILES: Cn1cc(c(n1)c1[nH]c2c(n1)n(nc2)C(c1ccccc1)C)Cl
• InChI: InChI=1S/C16H15ClN6/c1-10(11-6-4-3-5-7-11)23-16-13(8-18-23)19-15(20-16)14-12(17)9-22(2)21-14/h3-10H,1-2H3,(H,19,20)
• InChIKey: RSIBICWQVXEERJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7261577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2784514
• LogD (pH = 7.4): 3.1384697
• Log P: 3.2819505
• 摩尔折射率: 121.5432 cm^3
• 极化性: 34.741585 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.68
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3