1-[(2-chlorophenyl)methyl]-4-(1-ethyl-1H-1,2,4-triazol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 597635
• 分子式: C17H17ClN6O
• 平均质量: 356.80948
• 单一同位素质量: 356.11523687
• SMILES: c12c(C(c3ncnn3CC)CC(=O)N2)cnn1Cc1c(Cl)cccc1
• Canonical SMILES: CCn1ncnc1C1CC(=O)Nc2c1cnn2Cc1ccccc1Cl
• InChI: InChI=1S/C17H17ClN6O/c1-2-23-16(19-10-21-23)12-7-15(25)22-17-13(12)8-20-24(17)9-11-5-3-4-6-14(11)18/h3-6,8,10,12H,2,7,9H2,1H3,(H,22,25)
• InChIKey: IKSMXNBTWCGJNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-4-(1-ethyl-1H-1,2,4-triazol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-4-(2-ethyl-1,2,4-triazol-3-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-(2-chlorobenzyl)-4-(1-ethyl-1H-1,2,4-triazol-5-yl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.203669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0027263
• LogD (pH = 7.4): 2.0028348
• Log P: 2.002837
• 摩尔折射率: 118.681 cm^3
• 极化性: 35.524418 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4