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

• ChemBase编号: 319133
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(c(n(nc1C)C)C)CN(C(c1cc(c(cc1)N)OC)C(=O)O)C
• Canonical SMILES: COc1cc(ccc1N)C(N(Cc1c(C)nn(c1C)C)C)C(=O)O
• InChI: InChI=1S/C17H24N4O3/c1-10-13(11(2)21(4)19-10)9-20(3)16(17(22)23)12-6-7-14(18)15(8-12)24-5/h6-8,16H,9,18H2,1-5H3,(H,22,23)
• InChIKey: WISOMPXEUFLMFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.6248627
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6393942
• LogD (pH = 7.4): -1.6458616
• Log P: -1.6294085
• 摩尔折射率: 104.8514 cm^3
• 极化性: 35.08794 Å^3
• 极化表面积: 93.61 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: 1.69
• LOG S: -5.14
• 极化表面积: 93.61 Å^2
• 可自由旋转的化学键: 6