2-(5-fluoro-2-methoxyphenyl)-2-[methyl(1H-pyrazol-5-ylmethyl)amino]acetic acid

• ChemBase编号: 578260
• 分子式: C14H16FN3O3
• 平均质量: 293.2935432
• 单一同位素质量: 293.11756961
• SMILES: c1(C(N(Cc2[nH]ncc2)C)C(=O)O)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(N(Cc1[nH]ncc1)C)C(=O)O)F
• InChI: InChI=1S/C14H16FN3O3/c1-18(8-10-5-6-16-17-10)13(14(19)20)11-7-9(15)3-4-12(11)21-2/h3-7,13H,8H2,1-2H3,(H,16,17)(H,19,20)
• InChIKey: PWZKANCMAXHOKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.581374
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.58054054
• LogD (pH = 7.4): -1.8003174
• Log P: -0.26635015
• 摩尔折射率: 75.2877 cm^3
• 极化性: 28.38922 Å^3
• 极化表面积: 78.45 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: 2
• Log P: 1.63
• LOG S: -4.8
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6