[amino(4-methylphenyl)methylidene]amino 4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

• ChemBase编号: 82791
• 分子式: C17H16ClN5O2
• 平均质量: 357.79424
• 单一同位素质量: 357.09925246
• SMILES: n1c(c2c(ncc(c2Cl)C(=O)O/N=C(/c2ccc(cc2)C)\N)n1C)C
• Canonical SMILES: Cc1ccc(cc1)/C(=N/OC(=O)c1cnc2c(c1Cl)c(C)nn2C)/N
• InChI: InChI=1S/C17H16ClN5O2/c1-9-4-6-11(7-5-9)15(19)22-25-17(24)12-8-20-16-13(14(12)18)10(2)21-23(16)3/h4-8H,1-3H3,(H2,19,22)
• InChIKey: CHILMKLUAKMMJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [amino(4-methylphenyl)methylidene]amino 4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
• IUPAC传统名: [amino(4-methylphenyl)methylidene]amino 4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
• 别名: O1-[(4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-5-yl)carbonyl]-4-methylbenzene-1-carbohydroximamide

登记号

• MDL号: MFCD00097458
• PubChem SID: 162069910
• PubChem CID: 9582237

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9120727
• LogD (pH = 7.4): 2.9326944
• Log P: 2.9329638
• 摩尔折射率: 106.3665 cm^3
• 极化性: 36.17601 Å^3
• 极化表面积: 95.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true