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

• ChemBase编号: 750581
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)c1nc2c(F)cccc2cc1)C
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C20H21FN4O/c1-25(12-18-14-7-3-2-4-9-16(14)23-24-18)20(26)17-11-10-13-6-5-8-15(21)19(13)22-17/h5-6,8,10-11H,2-4,7,9,12H2,1H3,(H,23,24)
• InChIKey: FFLLZZXDWHJDPP-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}-8-fluoro-N-methylquinoline-2-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-8-fluoro-N-methylquinoline-2-carboxamide
• 别名: 8-fluoro-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7283788
• LogD (pH = 7.4): 3.7284892
• Log P: 3.7284906
• 摩尔折射率: 98.588 cm^3
• 极化性: 37.841057 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.94
• LOG S: -4.28
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3