2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(3S)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]acetamide

• ChemBase编号: 747066
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: n1(nc(c(c1C)CC(=O)N[C@@H]1C(=O)Nc2c(C1)cccc2)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)N[C@H]1Cc2ccccc2NC1=O
• InChI: InChI=1S/C22H22N4O2/c1-14-18(15(2)26(25-14)17-9-4-3-5-10-17)13-21(27)23-20-12-16-8-6-7-11-19(16)24-22(20)28/h3-11,20H,12-13H2,1-2H3,(H,23,27)(H,24,28)/t20-/m0/s1
• InChIKey: AHURTBXLWJXROT-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(3S)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(3S)-2-oxo-1,2,3,4-tetrahydro-3-quinolinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.377301
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6077058
• LogD (pH = 7.4): 2.608592
• Log P: 2.6086075
• 摩尔折射率: 109.6042 cm^3
• 极化性: 41.402992 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 2.75
• LOG S: -4.28
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4