N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-6-fluoro-N-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 491910
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(C(=O)N(Cc2n[nH]c3c2CCCCC3)C)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C20H21FN4O2/c1-25(11-18-13-5-3-2-4-6-17(13)23-24-18)20(27)15-10-19(26)22-16-8-7-12(21)9-14(15)16/h7-10H,2-6,11H2,1H3,(H,22,26)(H,23,24)
• InChIKey: ACHSULCOPPRPGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-6-fluoro-N-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-6-fluoro-N-methyl-2-oxo-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.555319
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6422744
• LogD (pH = 7.4): 2.6423848
• Log P: 2.6423864
• 摩尔折射率: 103.0029 cm^3
• 极化性: 37.297142 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: 2.83
• LOG S: -4.3
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3