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

• ChemBase编号: 505043
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H24N4O3/c1-11-14(12(2)23-22-11)5-4-8-20-19(25)16-10-18(24)21-17-7-6-13(26-3)9-15(16)17/h6-7,9,16H,4-5,8,10H2,1-3H3,(H,20,25)(H,21,24)(H,22,23)
• InChIKey: BUDMKVLGODPJSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.141873
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0877991
• LogD (pH = 7.4): 1.0912004
• Log P: 1.091244
• 摩尔折射率: 101.0051 cm^3
• 极化性: 37.355873 Å^3
• 极化表面积: 96.11 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: 3
• Log P: 1.31
• LOG S: -2.92
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 6