2-(2-ethylphenyl)-2-{methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}acetic acid

• ChemBase编号: 485446
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(cn(nc1)C)CN(C(c1c(CC)cccc1)C(=O)O)C
• Canonical SMILES: CCc1ccccc1C(N(Cc1cnn(c1)C)C)C(=O)O
• InChI: InChI=1S/C16H21N3O2/c1-4-13-7-5-6-8-14(13)15(16(20)21)18(2)10-12-9-17-19(3)11-12/h5-9,11,15H,4,10H2,1-3H3,(H,20,21)
• InChIKey: XIXWHWGPULNVFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethylphenyl)-2-{methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}acetic acid
• IUPAC传统名: (2-ethylphenyl)({methyl[(1-methylpyrazol-4-yl)methyl]amino})acetic acid
• 别名: (2-ethylphenyl){methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 1.6274763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.008464458
• LogD (pH = 7.4): -0.03081269
• Log P: -0.008373742
• 摩尔折射率: 93.5888 cm^3
• 极化性: 31.491116 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -5.83
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6