2-{N-[(2-methoxyphenyl)methyl]-1-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}acetic acid

• ChemBase编号: 439352
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(Cc1c(OC)cccc1)CC(=O)O
• Canonical SMILES: COc1ccccc1CN(C(=O)c1cc(nn1C)C(C)C)CC(=O)O
• InChI: InChI=1S/C18H23N3O4/c1-12(2)14-9-15(20(3)19-14)18(24)21(11-17(22)23)10-13-7-5-6-8-16(13)25-4/h5-9,12H,10-11H2,1-4H3,(H,22,23)
• InChIKey: WGVQGGQRVHNILF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{N-[(2-methoxyphenyl)methyl]-1-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}acetic acid
• IUPAC传统名: [1-(5-isopropyl-2-methylpyrazol-3-yl)-N-[(2-methoxyphenyl)methyl]formamido]acetic acid
• 别名: N-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-(2-methoxybenzyl)glycine

理论计算性质

JChem

• Acid pKa: 3.6497097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18334371
• LogD (pH = 7.4): -1.2893323
• Log P: 1.9248611
• 摩尔折射率: 104.664 cm^3
• 极化性: 35.371532 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.66
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7