1-(cyclopropylmethyl)-4-[4-(propan-2-yl)-1,3-thiazol-2-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 748275
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c12c(C(c3nc(cs3)C(C)C)CC(=O)N2)cnn1CC1CC1
• Canonical SMILES: O=C1CC(c2scc(n2)C(C)C)c2c(N1)n(nc2)CC1CC1
• InChI: InChI=1S/C16H20N4OS/c1-9(2)13-8-22-16(18-13)11-5-14(21)19-15-12(11)6-17-20(15)7-10-3-4-10/h6,8-11H,3-5,7H2,1-2H3,(H,19,21)
• InChIKey: OYQLZXKAEWRDEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2403145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.390237
• LogD (pH = 7.4): 2.39043
• Log P: 2.390433
• 摩尔折射率: 97.3808 cm^3
• 极化性: 32.526737 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.32
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4