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

• ChemBase编号: 334554
• 分子式: C14H19ClN6
• 平均质量: 306.79386
• 单一同位素质量: 306.13597232
• SMILES: c12c([nH]c(n1)c1c(cn(n1)C)Cl)c(nn2CCC(C)C)C
• Canonical SMILES: CC(CCn1nc(c2c1nc([nH]2)c1nn(cc1Cl)C)C)C
• InChI: InChI=1S/C14H19ClN6/c1-8(2)5-6-21-14-11(9(3)18-21)16-13(17-14)12-10(15)7-20(4)19-12/h7-8H,5-6H2,1-4H3,(H,16,17)
• InChIKey: XLDQZLJZRBYSMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.624364
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8788474
• LogD (pH = 7.4): 2.710628
• Log P: 2.8831904
• 摩尔折射率: 115.5255 cm^3
• 极化性: 32.442635 Å^3
• 极化表面积: 64.32 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: 3.8
• LOG S: -4.68
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4