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

• ChemBase编号: 345841
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: C1(C(=O)N(Cc2n[nH]c(c2)CCC)C)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)C1CC(=O)Nc2c1cc(F)cc2)C
• InChI: InChI=1S/C18H21FN4O2/c1-3-4-12-8-13(22-21-12)10-23(2)18(25)15-9-17(24)20-16-6-5-11(19)7-14(15)16/h5-8,15H,3-4,9-10H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: SDWJRNNSMVLKDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.805771
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.799115
• LogD (pH = 7.4): 1.7992543
• Log P: 1.7992562
• 摩尔折射率: 94.3103 cm^3
• 极化性: 34.60549 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.76
• LOG S: -3.21
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5