2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinolin-3-yl)formamido]acetic acid

• ChemBase编号: 791931
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)NC(c1c([nH]nc1C)C)C(=O)O
• Canonical SMILES: OC(=O)C(c1c(C)n[nH]c1C)NC(=O)c1cc2CCCCc2n(c1=O)C
• InChI: InChI=1S/C18H22N4O4/c1-9-14(10(2)21-20-9)15(18(25)26)19-16(23)12-8-11-6-4-5-7-13(11)22(3)17(12)24/h8,15H,4-7H2,1-3H3,(H,19,23)(H,20,21)(H,25,26)
• InChIKey: WONPTACRFSZKEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinolin-3-yl)formamido]acetic acid
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)[(1-methyl-2-oxo-5,6,7,8-tetrahydroquinolin-3-yl)formamido]acetic acid
• 别名: (3,5-dimethyl-1H-pyrazol-4-yl){[(1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinolin-3-yl)carbonyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.748875
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6971478
• LogD (pH = 7.4): -3.1149094
• Log P: -0.30941907
• 摩尔折射率: 97.0302 cm^3
• 极化性: 35.668407 Å^3
• 极化表面积: 115.39 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: 5
• 质子供体: 3
• Log P: 0.63
• LOG S: -2.35
• 极化表面积: 117.08 Å^2
• 可自由旋转的化学键: 4