2-(4-methoxy-3,5-dimethylphenyl)-2-[methyl(1H-pyrazol-5-ylmethyl)amino]acetic acid

• ChemBase编号: 594296
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(C(N(Cc2[nH]ncc2)C)C(=O)O)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(N(Cc1ccn[nH]1)C)C(=O)O
• InChI: InChI=1S/C16H21N3O3/c1-10-7-12(8-11(2)15(10)22-4)14(16(20)21)19(3)9-13-5-6-17-18-13/h5-8,14H,9H2,1-4H3,(H,17,18)(H,20,21)
• InChIKey: CHFVSEFJYXVVST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-3,5-dimethylphenyl)-2-[methyl(1H-pyrazol-5-ylmethyl)amino]acetic acid
• IUPAC传统名: (4-methoxy-3,5-dimethylphenyl)[methyl(2H-pyrazol-3-ylmethyl)amino]acetic acid
• 别名: (4-methoxy-3,5-dimethylphenyl)[methyl(1H-pyrazol-5-ylmethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.8914585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.07300355
• LogD (pH = 7.4): -0.70484906
• Log P: 0.10136699
• 摩尔折射率: 85.1537 cm^3
• 极化性: 32.185246 Å^3
• 极化表面积: 78.45 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: 5
• 质子供体: 2
• Log P: 2.34
• LOG S: -5.48
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6