2-[3,5-dimethyl-4-(2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)-1H-pyrazol-1-yl]acetic acid

• ChemBase编号: 437919
• 分子式: C21H27N5O4
• 平均质量: 413.47018
• 单一同位素质量: 413.20630437
• SMILES: n1(nc(c(c1C)NC(=O)CC1N(Cc2c(C)cccc2)CCNC1=O)C)CC(=O)O
• Canonical SMILES: O=C(Nc1c(C)nn(c1C)CC(=O)O)CC1C(=O)NCCN1Cc1ccccc1C
• InChI: InChI=1S/C21H27N5O4/c1-13-6-4-5-7-16(13)11-25-9-8-22-21(30)17(25)10-18(27)23-20-14(2)24-26(15(20)3)12-19(28)29/h4-7,17H,8-12H2,1-3H3,(H,22,30)(H,23,27)(H,28,29)
• InChIKey: MJAGEWGKCSSCLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-dimethyl-4-(2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)-1H-pyrazol-1-yl]acetic acid
• IUPAC传统名: [3,5-dimethyl-4-(2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamido)pyrazol-1-yl]acetic acid
• 别名: [3,5-dimethyl-4-({[1-(2-methylbenzyl)-3-oxopiperazin-2-yl]acetyl}amino)-1H-pyrazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.3714616
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.9188911
• LogD (pH = 7.4): -2.4793787
• Log P: -1.9071628
• 摩尔折射率: 124.0122 cm^3
• 极化性: 42.35955 Å^3
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.6
• LOG S: -2.16
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 7