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

• ChemBase编号: 686208
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: c12c(nc(c3c(n(nc3)C)c3ccccc3)[nH]2)n(nc1C1CC1)C
• Canonical SMILES: Cn1ncc(c1c1ccccc1)c1[nH]c2c(n1)n(nc2C1CC1)C
• InChI: InChI=1S/C18H18N6/c1-23-16(12-6-4-3-5-7-12)13(10-19-23)17-20-15-14(11-8-9-11)22-24(2)18(15)21-17/h3-7,10-11H,8-9H2,1-2H3,(H,20,21)
• InChIKey: DPDBRMCGRBUIMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-cyclopropyl-1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-1-methyl-5-phenyl-1H-pyrazole
• IUPAC传统名: 4-{3-cyclopropyl-1-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-1-methyl-5-phenylpyrazole
• 别名: 3-cyclopropyl-1-methyl-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: 8.545948
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.618127
• LogD (pH = 7.4): 2.6030707
• Log P: 2.6294
• 摩尔折射率: 125.0834 cm^3
• 极化性: 37.08847 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: 3.02
• LOG S: -4.1
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3