N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 795358
• 分子式: C17H18ClFN4O2
• 平均质量: 364.8018232
• 单一同位素质量: 364.11023174
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)C1c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCn1nc(c(c1C)Cl)C)F
• InChI: InChI=1S/C17H18ClFN4O2/c1-9-16(18)10(2)23(22-9)6-5-20-17(25)13-8-15(24)21-14-4-3-11(19)7-12(13)14/h3-4,7,13H,5-6,8H2,1-2H3,(H,20,25)(H,21,24)
• InChIKey: VAKIGALIZWAWCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.593107
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4628226
• LogD (pH = 7.4): 1.4633489
• Log P: 1.4633559
• 摩尔折射率: 104.8995 cm^3
• 极化性: 34.662727 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 2.17
• LOG S: -3.71
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4