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

• ChemBase编号: 776529
• 分子式: C16H20FN3O4
• 平均质量: 337.3461032
• 单一同位素质量: 337.14378436
• SMILES: c1(C(N(Cc2n[nH]c(c2)COC)C)C(=O)O)c(cc(cc1)F)OC
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(c1ccc(cc1OC)F)C(=O)O)C
• InChI: InChI=1S/C16H20FN3O4/c1-20(8-11-7-12(9-23-2)19-18-11)15(16(21)22)13-5-4-10(17)6-14(13)24-3/h4-7,15H,8-9H2,1-3H3,(H,18,19)(H,21,22)
• InChIKey: SLZITPWXBHHMNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5256422
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5728588
• LogD (pH = 7.4): -1.8679656
• Log P: -0.031175617
• 摩尔折射率: 86.3326 cm^3
• 极化性: 32.777996 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: 1.81
• LOG S: -5.28
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 8