2-oxo-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 480938
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NCc1c(c2sccc2)[nH]nc1
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)NCc1cn[nH]c1c1cccs1
• InChI: InChI=1S/C18H18N4O2S/c23-17(13-8-11-4-1-2-5-14(11)21-18(13)24)19-9-12-10-20-22-16(12)15-6-3-7-25-15/h3,6-8,10H,1-2,4-5,9H2,(H,19,23)(H,20,22)(H,21,24)
• InChIKey: FFVRWEFXVXAZTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: 2-oxo-N-{[3-(thiophen-2-yl)-2H-pyrazol-4-yl]methyl}-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: 2-oxo-N-{[5-(2-thienyl)-1H-pyrazol-4-yl]methyl}-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.545356
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3425872
• LogD (pH = 7.4): 1.3396579
• Log P: 1.3426692
• 摩尔折射率: 98.466 cm^3
• 极化性: 37.47503 Å^3
• 极化表面积: 86.88 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: 3
• Log P: 2.08
• LOG S: -3.56
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 4