4-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

• ChemBase编号: 531239
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c12c(N3CC(c4n(ccn4)CC)CCC3)c(C(=O)O)cnc1n(nc2C)C
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)c1c(cnc2c1c(C)nn2C)C(=O)O
• InChI: InChI=1S/C19H24N6O2/c1-4-24-9-7-20-17(24)13-6-5-8-25(11-13)16-14(19(26)27)10-21-18-15(16)12(2)22-23(18)3/h7,9-10,13H,4-6,8,11H2,1-3H3,(H,26,27)
• InChIKey: JATSLSCHVKTKGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
• IUPAC传统名: 4-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
• 别名: 4-[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.404614
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.20214875
• LogD (pH = 7.4): -0.39626142
• Log P: 0.15698162
• 摩尔折射率: 114.0441 cm^3
• 极化性: 38.506985 Å^3
• 极化表面积: 89.07 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: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.32
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 4