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

• ChemBase编号: 686835
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C(=O)N(Cc2n[nH]c3c2CCCCC3)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C20H22N4O2/c1-24(12-18-14-8-3-2-4-10-17(14)22-23-18)20(26)15-11-19(25)21-16-9-6-5-7-13(15)16/h5-7,9,11H,2-4,8,10,12H2,1H3,(H,21,25)(H,22,23)
• InChIKey: IAAIZOVIBUKDBT-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}-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}-N-methyl-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.37294
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4995723
• LogD (pH = 7.4): 2.4996827
• Log P: 2.4996846
• 摩尔折射率: 102.7865 cm^3
• 极化性: 37.60189 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: 2.31
• LOG S: -3.73
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3