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

• ChemBase编号: 570377
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c12c(nc([nH]2)c2c(n3nccc3)cc(cc2C)C)n(nc1C1CC1)C
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)c1nc2c([nH]1)c(nn2C)C1CC1
• InChI: InChI=1S/C19H20N6/c1-11-9-12(2)15(14(10-11)25-8-4-7-20-25)18-21-17-16(13-5-6-13)23-24(3)19(17)22-18/h4,7-10,13H,5-6H2,1-3H3,(H,21,22)
• InChIKey: GBKREMAPKCGWLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-cyclopropyl-1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-3,5-dimethylphenyl)-1H-pyrazole
• IUPAC传统名: 1-(2-{3-cyclopropyl-1-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-3,5-dimethylphenyl)pyrazole
• 别名: 3-cyclopropyl-5-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.016287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7228022
• LogD (pH = 7.4): 3.7375653
• Log P: 3.746975
• 摩尔折射率: 119.6104 cm^3
• 极化性: 38.156967 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: 4.11
• LOG S: -5.14
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3