2-(4-methoxy-3,5-dimethylphenyl)-2-[(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino]acetic acid

• ChemBase编号: 644240
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: c1(cn(nc1)C)CN(C(c1cc(c(c(c1)C)OC)C)C(=O)O)CCOC
• Canonical SMILES: COCCN(C(c1cc(C)c(c(c1)C)OC)C(=O)O)Cc1cnn(c1)C
• InChI: InChI=1S/C19H27N3O4/c1-13-8-16(9-14(2)18(13)26-5)17(19(23)24)22(6-7-25-4)12-15-10-20-21(3)11-15/h8-11,17H,6-7,12H2,1-5H3,(H,23,24)
• InChIKey: FMTZKNBQTJJANF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9827974
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.17036922
• LogD (pH = 7.4): -0.49886397
• Log P: 0.18823214
• 摩尔折射率: 111.5357 cm^3
• 极化性: 38.328255 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.41
• LOG S: -5.97
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 9