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

• ChemBase编号: 553734
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: n1c(cc([nH]1)COC)CN(C(c1cc(c(c(c1)C)OC)C)C(=O)O)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(c1cc(C)c(c(c1)C)OC)C(=O)O)C
• InChI: InChI=1S/C18H25N3O4/c1-11-6-13(7-12(2)17(11)25-5)16(18(22)23)21(3)9-14-8-15(10-24-4)20-19-14/h6-8,16H,9-10H2,1-5H3,(H,19,20)(H,22,23)
• InChIKey: XGIXNVAHZHFPHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7666104
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.19465569
• LogD (pH = 7.4): -0.8645771
• Log P: 0.30227545
• 摩尔折射率: 96.1986 cm^3
• 极化性: 36.567047 Å^3
• 极化表面积: 87.68 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: 2
• Log P: 2.12
• LOG S: -5.62
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 8