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

• ChemBase编号: 82790
• 分子式: C16H13Cl2N5O2
• 平均质量: 378.21272
• 单一同位素质量: 377.04463004
• SMILES: n1c(c2c(ncc(c2Cl)C(=O)O/N=C(/c2ccc(cc2)Cl)\N)n1C)C
• Canonical SMILES: Clc1ccc(cc1)/C(=N/OC(=O)c1cnc2c(c1Cl)c(C)nn2C)/N
• InChI: InChI=1S/C16H13Cl2N5O2/c1-8-12-13(18)11(7-20-15(12)23(2)21-8)16(24)25-22-14(19)9-3-5-10(17)6-4-9/h3-7H,1-2H3,(H2,19,22)
• InChIKey: XBMFAHILKFTAJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [amino(4-chlorophenyl)methylidene]amino 4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
• IUPAC传统名: [amino(4-chlorophenyl)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-chlorobenzene-1-carbohydroximamide

登记号

• MDL号: MFCD00097457
• PubChem SID: 162069909
• PubChem CID: 9582236

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0160155
• LogD (pH = 7.4): 3.023491
• Log P: 3.023587
• 摩尔折射率: 106.1301 cm^3
• 极化性: 36.333862 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