N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-fluoro-N-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 724766
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: c1(n[nH]c2c1CCC2)CN(C(=O)C1c2c(NC(=O)C1)ccc(c2)F)C
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N(Cc1n[nH]c2c1CCC2)C)F
• InChI: InChI=1S/C18H19FN4O2/c1-23(9-16-11-3-2-4-15(11)21-22-16)18(25)13-8-17(24)20-14-6-5-10(19)7-12(13)14/h5-7,13H,2-4,8-9H2,1H3,(H,20,24)(H,21,22)
• InChIKey: KZSNGSKMDPLNQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-fluoro-N-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-fluoro-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-methyl-2-oxo-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.919271
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4042715
• LogD (pH = 7.4): 1.4043815
• Log P: 1.4043831
• 摩尔折射率: 92.9483 cm^3
• 极化性: 33.816402 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.86
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3