2-{3,5-dimethyl-4-[4-(2-oxopyrrolidin-1-yl)benzamido]-1H-pyrazol-1-yl}acetic acid

• ChemBase编号: 511774
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: n1(nc(c(c1C)NC(=O)c1ccc(N2C(=O)CCC2)cc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)NC(=O)c1ccc(cc1)N1CCCC1=O)C
• InChI: InChI=1S/C18H20N4O4/c1-11-17(12(2)22(20-11)10-16(24)25)19-18(26)13-5-7-14(8-6-13)21-9-3-4-15(21)23/h5-8H,3-4,9-10H2,1-2H3,(H,19,26)(H,24,25)
• InChIKey: NTMCYVBNHNCFDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,5-dimethyl-4-[4-(2-oxopyrrolidin-1-yl)benzamido]-1H-pyrazol-1-yl}acetic acid
• IUPAC传统名: {3,5-dimethyl-4-[4-(2-oxopyrrolidin-1-yl)benzamido]pyrazol-1-yl}acetic acid
• 别名: (3,5-dimethyl-4-{[4-(2-oxopyrrolidin-1-yl)benzoyl]amino}-1H-pyrazol-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.4625602
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5343539
• LogD (pH = 7.4): -2.791133
• Log P: 0.27394277
• 摩尔折射率: 107.1949 cm^3
• 极化性: 35.37472 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.22
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5