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

• ChemBase编号: 455532
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1n(c(cc1C)C)CCCNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C19H24N4O3/c1-12-9-13(2)23(22-12)8-4-7-20-19(25)16-11-18(24)21-17-6-5-14(26-3)10-15(16)17/h5-6,9-10,16H,4,7-8,11H2,1-3H3,(H,20,25)(H,21,24)
• InChIKey: YEVLIBAWLATXAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[3-(3,5-dimethyl-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: 14.182377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6158384
• LogD (pH = 7.4): 0.618859
• Log P: 0.61889774
• 摩尔折射率: 111.2069 cm^3
• 极化性: 37.35705 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: 1.06
• LOG S: -2.7
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6