2-[3-(methoxymethyl)phenyl]-2-{methyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}acetic acid

• ChemBase编号: 682857
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(c(n(nc1C)C)C)CN(C(c1cc(COC)ccc1)C(=O)O)C
• Canonical SMILES: COCc1cccc(c1)C(N(Cc1c(C)nn(c1C)C)C)C(=O)O
• InChI: InChI=1S/C18H25N3O3/c1-12-16(13(2)21(4)19-12)10-20(3)17(18(22)23)15-8-6-7-14(9-15)11-24-5/h6-9,17H,10-11H2,1-5H3,(H,22,23)
• InChIKey: SJHGSWFXSGCGNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(methoxymethyl)phenyl]-2-{methyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}acetic acid
• IUPAC传统名: [3-(methoxymethyl)phenyl]({methyl[(trimethylpyrazol-4-yl)methyl]amino})acetic acid
• 别名: [3-(methoxymethyl)phenyl]{methyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 1.1531515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7608734
• LogD (pH = 7.4): -0.78461045
• Log P: -0.7612274
• 摩尔折射率: 105.2549 cm^3
• 极化性: 35.784958 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -5.87
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7