2-{[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-[2-fluoro-6-(propan-2-yloxy)phenyl]acetic acid

• ChemBase编号: 423322
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: c1(CN(C(c2c(OC(C)C)cccc2F)C(=O)O)C)c([nH]nc1C)C
• Canonical SMILES: CC(Oc1cccc(c1C(N(Cc1c(C)n[nH]c1C)C)C(=O)O)F)C
• InChI: InChI=1S/C18H24FN3O3/c1-10(2)25-15-8-6-7-14(19)16(15)17(18(23)24)22(5)9-13-11(3)20-21-12(13)4/h6-8,10,17H,9H2,1-5H3,(H,20,21)(H,23,24)
• InChIKey: KVXFGPQDMSXGLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-2-[2-fluoro-6-(propan-2-yloxy)phenyl]acetic acid
• IUPAC传统名: {[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}(2-fluoro-6-isopropoxyphenyl)acetic acid
• 别名: [[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino](2-fluoro-6-isopropoxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.66284
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8545758
• LogD (pH = 7.4): -0.4829097
• Log P: 1.0652468
• 摩尔折射率: 94.3188 cm^3
• 极化性: 35.553795 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: 3.87
• LOG S: -7.12
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7