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

• ChemBase编号: 822792
• 分子式: C17H17ClN6
• 平均质量: 340.81008
• 单一同位素质量: 340.12032225
• SMILES: c12c(c(nn1Cc1ccc(Cl)cc1)C)[nH]c(n2)CCn1nccc1
• Canonical SMILES: Clc1ccc(cc1)Cn1nc(c2c1nc([nH]2)CCn1cccn1)C
• InChI: InChI=1S/C17H17ClN6/c1-12-16-17(21-15(20-16)7-10-23-9-2-8-19-23)24(22-12)11-13-3-5-14(18)6-4-13/h2-6,8-9H,7,10-11H2,1H3,(H,20,21)
• InChIKey: LYKZXQKUWFBBDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.07627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.441046
• LogD (pH = 7.4): 2.6170745
• Log P: 2.6207771
• 摩尔折射率: 115.6253 cm^3
• 极化性: 35.694824 Å^3
• 极化表面积: 64.32 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.38
• 极化表面积: 64.32 Å^2