N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 374812
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(n(ncc1)CCCNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC)C1CC1
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C20H24N4O3/c1-27-14-5-6-17-15(11-14)16(12-19(25)23-17)20(26)21-8-2-10-24-18(7-9-22-24)13-3-4-13/h5-7,9,11,13,16H,2-4,8,10,12H2,1H3,(H,21,26)(H,23,25)
• InChIKey: KWAJAORRQNHQND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.178968
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9110092
• LogD (pH = 7.4): 0.91129315
• Log P: 0.91129684
• 摩尔折射率: 113.8088 cm^3
• 极化性: 38.549664 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.9
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 7