N-cyclopropyl-2-oxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 680577
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1c2c([nH]c(=O)c1)cccc2)C1CC1
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H22N4O2/c1-12-17(13(2)23(3)22-12)11-24(14-8-9-14)20(26)16-10-19(25)21-18-7-5-4-6-15(16)18/h4-7,10,14H,8-9,11H2,1-3H3,(H,21,25)
• InChIKey: LCFAQIMSJBPIBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-oxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-oxo-N-[(trimethylpyrazol-4-yl)methyl]-1H-quinoline-4-carboxamide
• 别名: N-cyclopropyl-2-oxo-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.376649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6753969
• LogD (pH = 7.4): 1.6774417
• Log P: 1.6774683
• 摩尔折射率: 113.3624 cm^3
• 极化性: 37.519947 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.2
• LOG S: -2.78
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4