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

• ChemBase编号: 538435
• 分子式: C18H18ClN5O
• 平均质量: 355.82142
• 单一同位素质量: 355.1199879
• SMILES: c12c(n[nH]c2C2CCC2)NC(=O)CC1c1nn(c2c1c(Cl)ccc2)C
• Canonical SMILES: O=C1Nc2n[nH]c(c2C(C1)c1nn(c2c1c(Cl)ccc2)C)C1CCC1
• InChI: InChI=1S/C18H18ClN5O/c1-24-12-7-3-6-11(19)15(12)17(23-24)10-8-13(25)20-18-14(10)16(21-22-18)9-4-2-5-9/h3,6-7,9-10H,2,4-5,8H2,1H3,(H2,20,21,22,25)
• InChIKey: ZHUOTIRSNJPRDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.503336
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0846152
• LogD (pH = 7.4): 3.0846155
• Log P: 3.0846486
• 摩尔折射率: 109.4125 cm^3
• 极化性: 37.23553 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.49
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2