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

• ChemBase编号: 436593
• 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(cc1)C)C)C(=O)O)C
• Canonical SMILES: CN(C(c1ccc(cc1C)C)C(=O)O)Cc1cnn(c1)C
• InChI: InChI=1S/C16H21N3O2/c1-11-5-6-14(12(2)7-11)15(16(20)21)18(3)9-13-8-17-19(4)10-13/h5-8,10,15H,9H2,1-4H3,(H,20,21)
• InChIKey: XMJPNHQLXIWAKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.6472814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.05970266
• LogD (pH = 7.4): 0.040767793
• Log P: 0.059756763
• 摩尔折射率: 94.029 cm^3
• 极化性: 31.414976 Å^3
• 极化表面积: 58.36 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: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -5.77
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5