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

• ChemBase编号: 756735
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c2c([nH]c(=O)c1)ccc(c2)C)C(=O)NCCCn1c(C2CC2)ccn1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C20H22N4O2/c1-13-3-6-17-15(11-13)16(12-19(25)23-17)20(26)21-8-2-10-24-18(7-9-22-24)14-4-5-14/h3,6-7,9,11-12,14H,2,4-5,8,10H2,1H3,(H,21,26)(H,23,25)
• InChIKey: KNAKYJUOQFLRRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.619921
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9309677
• LogD (pH = 7.4): 1.9312518
• Log P: 1.9312557
• 摩尔折射率: 113.2394 cm^3
• 极化性: 37.60446 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.42
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 6