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

• ChemBase编号: 639980
• 分子式: C15H18FN3O3
• 平均质量: 307.3201232
• 单一同位素质量: 307.13321967
• SMILES: c1(C(N(Cc2cn(nc2)C)C)C(=O)O)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(N(Cc1cnn(c1)C)C)C(=O)O)F
• InChI: InChI=1S/C15H18FN3O3/c1-18(8-10-7-17-19(2)9-10)14(15(20)21)12-6-11(16)4-5-13(12)22-3/h4-7,9,14H,8H2,1-3H3,(H,20,21)
• InChIKey: VPJXSVIUEXJDQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.56250674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.95668715
• LogD (pH = 7.4): -1.1794976
• Log P: -0.95353746
• 摩尔折射率: 90.6262 cm^3
• 极化性: 30.138939 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -5.17
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6