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

• ChemBase编号: 723649
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: c1(C(N(Cc2n[nH]c(c2)C2CC2)C)C(=O)O)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)C(N(Cc1n[nH]c(c1)C1CC1)C)C(=O)O)F
• InChI: InChI=1S/C17H20FN3O3/c1-21(9-11-7-15(20-19-11)10-3-4-10)16(17(22)23)13-8-12(24-2)5-6-14(13)18/h5-8,10,16H,3-4,9H2,1-2H3,(H,19,20)(H,22,23)
• InChIKey: SWEYHEYUWUXNCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7318425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.47554722
• LogD (pH = 7.4): -0.9670775
• Log P: 1.1033378
• 摩尔折射率: 87.2311 cm^3
• 极化性: 33.0848 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.14
• LOG S: -6.38
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7