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

• ChemBase编号: 743547
• 分子式: C18H19ClN6
• 平均质量: 354.83666
• 单一同位素质量: 354.13597232
• SMILES: c12nc(c3c(nn(c3C)CC)C)[nH]c1cnn2Cc1c(Cl)cccc1
• Canonical SMILES: CCn1nc(c(c1C)c1nc2c([nH]1)cnn2Cc1ccccc1Cl)C
• InChI: InChI=1S/C18H19ClN6/c1-4-24-12(3)16(11(2)23-24)17-21-15-9-20-25(18(15)22-17)10-13-7-5-6-8-14(13)19/h5-9H,4,10H2,1-3H3,(H,21,22)
• InChIKey: HNTVBFLNWMECSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.80221
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1554065
• LogD (pH = 7.4): 3.152348
• Log P: 3.1672645
• 摩尔折射率: 131.9862 cm^3
• 极化性: 38.21528 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: 3.75
• LOG S: -4.99
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4