1-[(3-chlorophenyl)methyl]-5-(2,2-dimethyloxan-4-yl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 486306
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: c12c([nH]c(n1)C1CC(OCC1)(C)C)c(nn2Cc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)Cn1nc(c2c1nc([nH]2)C1CCOC(C1)(C)C)C
• InChI: InChI=1S/C19H23ClN4O/c1-12-16-18(24(23-12)11-13-5-4-6-15(20)9-13)22-17(21-16)14-7-8-25-19(2,3)10-14/h4-6,9,14H,7-8,10-11H2,1-3H3,(H,21,22)
• InChIKey: UGFMWLHQINLGRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-5-(2,2-dimethyloxan-4-yl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-5-(2,2-dimethyloxan-4-yl)-3-methyl-4H-pyrazolo[3,4-d]imidazole
• 别名: 1-(3-chlorobenzyl)-5-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 10.036323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2312202
• LogD (pH = 7.4): 3.3959365
• Log P: 3.399487
• 摩尔折射率: 110.3313 cm^3
• 极化性: 38.540302 Å^3
• 极化表面积: 55.73 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: 4.2
• LOG S: -5.4
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3