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

• ChemBase编号: 621601
• 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(C(=O)O)c1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)C(N(Cc1cnn(c1)C)C)C(=O)O
• InChI: InChI=1S/C16H21N3O2/c1-4-12-5-7-14(8-6-12)15(16(20)21)18(2)10-13-9-17-19(3)11-13/h5-9,11,15H,4,10H2,1-3H3,(H,20,21)
• InChIKey: BRVHGUTUKYLSEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.6159222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0077416683
• LogD (pH = 7.4): -0.032352194
• Log P: -0.007626764
• 摩尔折射率: 93.5888 cm^3
• 极化性: 31.490767 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