6-methoxy-2-oxo-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 363187
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c12C(C(=O)NCC3(CC3)Cn3nccc3)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C19H22N4O3/c1-26-13-3-4-16-14(9-13)15(10-17(24)22-16)18(25)20-11-19(5-6-19)12-23-8-2-7-21-23/h2-4,7-9,15H,5-6,10-12H2,1H3,(H,20,25)(H,22,24)
• InChIKey: JQSVEFUJORFZME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2-oxo-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-2-oxo-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-2-oxo-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.170616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7957809
• LogD (pH = 7.4): 0.7959137
• Log P: 0.7959155
• 摩尔折射率: 108.4228 cm^3
• 极化性: 36.79206 Å^3
• 极化表面积: 85.25 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: 4
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.33
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6