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

• ChemBase编号: 400024
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c1(c(n(nc1C)C)C)CN(C(c1c(cc(cc1OC)C)OC)C(=O)O)C
• Canonical SMILES: COc1cc(C)cc(c1C(N(Cc1c(C)nn(c1C)C)C)C(=O)O)OC
• InChI: InChI=1S/C19H27N3O4/c1-11-8-15(25-6)17(16(9-11)26-7)18(19(23)24)21(4)10-14-12(2)20-22(5)13(14)3/h8-9,18H,10H2,1-7H3,(H,23,24)
• InChIKey: WSBWQTBLBYPWSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxy-4-methylphenyl)-2-{methyl[(trimethyl-1H-pyrazol-4-yl)methyl]amino}acetic acid
• IUPAC传统名: (2,6-dimethoxy-4-methylphenyl)({methyl[(trimethylpyrazol-4-yl)methyl]amino})acetic acid
• 别名: (2,6-dimethoxy-4-methylphenyl){methyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 2.578073
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.22292401
• LogD (pH = 7.4): -0.93704814
• Log P: 0.3300883
• 摩尔折射率: 111.6554 cm^3
• 极化性: 38.231045 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: 2.99
• LOG S: -6.46
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 7