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

• ChemBase编号: 745559
• 分子式: C18H19ClN6O
• 平均质量: 370.83606
• 单一同位素质量: 370.13088694
• SMILES: c12nc(c3c(nn(c3C)CCO)C)[nH]c1cnn2Cc1cc(Cl)ccc1
• Canonical SMILES: OCCn1nc(c(c1C)c1nc2c([nH]1)cnn2Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C18H19ClN6O/c1-11-16(12(2)24(23-11)6-7-26)17-21-15-9-20-25(18(15)22-17)10-13-4-3-5-14(19)8-13/h3-5,8-9,26H,6-7,10H2,1-2H3,(H,21,22)
• InChIKey: KIQQIXFIZVJJAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.801854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1085353
• LogD (pH = 7.4): 2.1054268
• Log P: 2.1203544
• 摩尔折射率: 133.5299 cm^3
• 极化性: 38.840263 Å^3
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.53
• LOG S: -4.07
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 5