4-{3-methyl-1-propyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1-(propan-2-yl)-1H-pyrazole

• ChemBase编号: 744672
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: c12c([nH]c(n1)c1cn(nc1)C(C)C)c(nn2CCC)C
• Canonical SMILES: CCCn1nc(c2c1nc([nH]2)c1cnn(c1)C(C)C)C
• InChI: InChI=1S/C14H20N6/c1-5-6-19-14-12(10(4)18-19)16-13(17-14)11-7-15-20(8-11)9(2)3/h7-9H,5-6H2,1-4H3,(H,16,17)
• InChIKey: VMQOOMNJDPEXDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-methyl-1-propyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1-(propan-2-yl)-1H-pyrazole
• IUPAC传统名: 1-isopropyl-4-{3-methyl-1-propyl-4H-pyrazolo[3,4-d]imidazol-5-yl}pyrazole
• 别名: 5-(1-isopropyl-1H-pyrazol-4-yl)-3-methyl-1-propyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.689508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9220271
• LogD (pH = 7.4): 1.9159051
• Log P: 1.9350907
• 摩尔折射率: 111.1105 cm^3
• 极化性: 30.51971 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: 2.97
• LOG S: -3.72
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4