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

• ChemBase编号: 818767
• 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(c1c(cc(cc1)OC)C)C(=O)O)C
• Canonical SMILES: COc1ccc(c(c1)C)C(N(Cc1c(C)nn(c1C)C)C)C(=O)O
• InChI: InChI=1S/C18H25N3O3/c1-11-9-14(24-6)7-8-15(11)17(18(22)23)20(4)10-16-12(2)19-21(5)13(16)3/h7-9,17H,10H2,1-6H3,(H,22,23)
• InChIKey: NNEPQVFVHRBZNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1082566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28277582
• LogD (pH = 7.4): -0.30252346
• Log P: -0.28300813
• 摩尔折射率: 105.1922 cm^3
• 极化性: 35.69904 Å^3
• 极化表面积: 67.59 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: 1
• Log P: 3.19
• LOG S: -6.41
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6