2-{3,5-dimethyl-4-[2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoacetamido]-1H-pyrazol-1-yl}acetic acid

• ChemBase编号: 528860
• 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)C(=O)N1C(Cc2c1cccc2)C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)NC(=O)C(=O)N1C(C)Cc2c1cccc2)C
• InChI: InChI=1S/C18H20N4O4/c1-10-8-13-6-4-5-7-14(13)22(10)18(26)17(25)19-16-11(2)20-21(12(16)3)9-15(23)24/h4-7,10H,8-9H2,1-3H3,(H,19,25)(H,23,24)
• InChIKey: KMCSEMJKFYXEMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,5-dimethyl-4-[2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoacetamido]-1H-pyrazol-1-yl}acetic acid
• IUPAC传统名: {3,5-dimethyl-4-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoacetamido]pyrazol-1-yl}acetic acid
• 别名: (3,5-dimethyl-4-{[(2-methyl-2,3-dihydro-1H-indol-1-yl)(oxo)acetyl]amino}-1H-pyrazol-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.3732445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0535305
• LogD (pH = 7.4): -2.2722075
• Log P: 0.81482565
• 摩尔折射率: 106.5667 cm^3
• 极化性: 35.396107 Å^3
• 极化表面积: 104.53 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: 2
• Log P: 1.26
• LOG S: -2.87
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4