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

• ChemBase编号: 531560
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: C1(C(=O)N(CCCn2nc(cc2C)C)C)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N(CCCn1nc(cc1C)C)C)F
• InChI: InChI=1S/C19H23FN4O2/c1-12-9-13(2)24(22-12)8-4-7-23(3)19(26)16-11-18(25)21-17-6-5-14(20)10-15(16)17/h5-6,9-10,16H,4,7-8,11H2,1-3H3,(H,21,25)
• InChIKey: VSSJJDDZFDFWHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1398878
• LogD (pH = 7.4): 1.1429082
• Log P: 1.142947
• 摩尔折射率: 109.8568 cm^3
• 极化性: 36.36285 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5