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

• ChemBase编号: 734492
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: c12c(n(nc1c1ncccc1)C)NC(=O)CC2c1nc2c(s1)CCCC2
• Canonical SMILES: O=C1CC(c2nc3c(s2)CCCC3)c2c(N1)n(C)nc2c1ccccn1
• InChI: InChI=1S/C19H19N5OS/c1-24-18-16(17(23-24)13-7-4-5-9-20-13)11(10-15(25)22-18)19-21-12-6-2-3-8-14(12)26-19/h4-5,7,9,11H,2-3,6,8,10H2,1H3,(H,22,25)
• InChIKey: RCOQDJDNGPSNQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.142747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8942454
• LogD (pH = 7.4): 2.8948185
• Log P: 2.8948267
• 摩尔折射率: 110.8777 cm^3
• 极化性: 38.793167 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.82
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 2