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

• ChemBase编号: 782990
• 分子式: C17H19ClN4O
• 平均质量: 330.81196
• 单一同位素质量: 330.12473893
• SMILES: c12c([nH]c(n1)C1CCOCC1)c(nn2Cc1c(Cl)cccc1)C
• Canonical SMILES: Clc1ccccc1Cn1nc(c2c1nc([nH]2)C1CCOCC1)C
• InChI: InChI=1S/C17H19ClN4O/c1-11-15-17(20-16(19-15)12-6-8-23-9-7-12)22(21-11)10-13-4-2-3-5-14(13)18/h2-5,12H,6-10H2,1H3,(H,19,20)
• InChIKey: WYZZAZYUUPPUSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.040436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.532804
• LogD (pH = 7.4): 2.6987681
• Log P: 2.7023354
• 摩尔折射率: 101.2743 cm^3
• 极化性: 34.866238 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: 3.16
• LOG S: -4.31
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3