6-fluoro-2-oxo-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 604955
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: n1[nH]c(c2c1CCCC2)CCNC(=O)C1c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCc1[nH]nc2c1CCCC2)F
• InChI: InChI=1S/C19H21FN4O2/c20-11-5-6-15-13(9-11)14(10-18(25)22-15)19(26)21-8-7-17-12-3-1-2-4-16(12)23-24-17/h5-6,9,14H,1-4,7-8,10H2,(H,21,26)(H,22,25)(H,23,24)
• InChIKey: BLABHDKEARSOPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-oxo-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-2-oxo-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-2-oxo-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8472805
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6327062
• LogD (pH = 7.4): 1.6335757
• Log P: 1.6335869
• 摩尔折射率: 97.4624 cm^3
• 极化性: 35.646904 Å^3
• 极化表面积: 86.88 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: 3
• Log P: 1.5
• LOG S: -3.08
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4