2-{1-[(3-chlorophenyl)methyl]-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-3,5,6-trimethylpyrazine

• ChemBase编号: 394840
• 分子式: C19H19ClN6
• 平均质量: 366.84736
• 单一同位素质量: 366.13597232
• SMILES: c12c([nH]c(n1)c1nc(c(nc1C)C)C)c(nn2Cc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)Cn1nc(c2c1nc([nH]2)c1nc(C)c(nc1C)C)C
• InChI: InChI=1S/C19H19ClN6/c1-10-11(2)22-16(12(3)21-10)18-23-17-13(4)25-26(19(17)24-18)9-14-6-5-7-15(20)8-14/h5-8H,9H2,1-4H3,(H,23,24)
• InChIKey: VAGWQWSXZPFBGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-chlorophenyl)methyl]-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-3,5,6-trimethylpyrazine
• IUPAC传统名: 2-{1-[(3-chlorophenyl)methyl]-3-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-3,5,6-trimethylpyrazine
• 别名: 1-(3-chlorobenzyl)-3-methyl-5-(3,5,6-trimethyl-2-pyrazinyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.023045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5264378
• LogD (pH = 7.4): 2.4473517
• Log P: 2.527651
• 摩尔折射率: 122.2732 cm^3
• 极化性: 39.545177 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 4.23
• LOG S: -5.48
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3