2-(2,6-dimethoxy-4-methylphenyl)-2-{methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}acetic acid

• ChemBase编号: 454226
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c1(c(cc(cc1OC)C)OC)C(C(=O)O)N(CCc1cn(nc1)C)C
• Canonical SMILES: COc1cc(C)cc(c1C(N(CCc1cnn(c1)C)C)C(=O)O)OC
• InChI: InChI=1S/C18H25N3O4/c1-12-8-14(24-4)16(15(9-12)25-5)17(18(22)23)20(2)7-6-13-10-19-21(3)11-13/h8-11,17H,6-7H2,1-5H3,(H,22,23)
• InChIKey: MZTGMBNSJXAVFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxy-4-methylphenyl)-2-{methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}acetic acid
• IUPAC传统名: (2,6-dimethoxy-4-methylphenyl)({methyl[2-(1-methylpyrazol-4-yl)ethyl]amino})acetic acid
• 别名: (2,6-dimethoxy-4-methylphenyl){methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 0.85022086
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.48220602
• LogD (pH = 7.4): -0.51363254
• Log P: -0.48208335
• 摩尔折射率: 106.6692 cm^3
• 极化性: 36.477295 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.05
• LOG S: -5.55
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 8