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

• ChemBase编号: 854004
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c12c(C(c3cc4nnn(c4cc3)C)CC(=O)N2)cnn1C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1ncc2c1NC(=O)CC2c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C19H23N7O/c1-24-7-5-13(6-8-24)26-19-15(11-20-26)14(10-18(27)21-19)12-3-4-17-16(9-12)22-23-25(17)2/h3-4,9,11,13-14H,5-8,10H2,1-2H3,(H,21,27)
• InChIKey: PAWLHITVOGYAJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.237275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0784276
• LogD (pH = 7.4): -0.36738616
• Log P: 0.93311155
• 摩尔折射率: 125.6534 cm^3
• 极化性: 39.687527 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.28
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 2