2-(3,4-dimethoxyphenyl)-2-{methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}acetic acid

• ChemBase编号: 780581
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(cn(nc1)C)CN(C(c1cc(c(cc1)OC)OC)C(=O)O)C
• Canonical SMILES: COc1cc(ccc1OC)C(N(Cc1cnn(c1)C)C)C(=O)O
• InChI: InChI=1S/C16H21N3O4/c1-18(9-11-8-17-19(2)10-11)15(16(20)21)12-5-6-13(22-3)14(7-12)23-4/h5-8,10,15H,9H2,1-4H3,(H,20,21)
• InChIKey: PQURLSPTKSYTML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-2-{methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}acetic acid
• IUPAC传统名: (3,4-dimethoxyphenyl)({methyl[(1-methylpyrazol-4-yl)methyl]amino})acetic acid
• 别名: (3,4-dimethoxyphenyl){methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 0.5240737
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2833157
• LogD (pH = 7.4): -1.3394139
• Log P: -1.2828399
• 摩尔折射率: 96.873 cm^3
• 极化性: 32.955753 Å^3
• 极化表面积: 76.82 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: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -5.0
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 7