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

• ChemBase编号: 689218
• 分子式: C15H18FN3O3
• 平均质量: 307.3201232
• 单一同位素质量: 307.13321967
• SMILES: c1(cn(nc1)C)CN(C(c1c(cc(cc1)F)OC)C(=O)O)C
• Canonical SMILES: COc1cc(F)ccc1C(N(Cc1cnn(c1)C)C)C(=O)O
• InChI: InChI=1S/C15H18FN3O3/c1-18(8-10-7-17-19(2)9-10)14(15(20)21)12-5-4-11(16)6-13(12)22-3/h4-7,9,14H,8H2,1-3H3,(H,20,21)
• InChIKey: ZAMKYNODSCFHHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.56152815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.96341884
• LogD (pH = 7.4): -1.1487952
• Log P: -0.9611896
• 摩尔折射率: 90.6262 cm^3
• 极化性: 30.139124 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: 1.92
• LOG S: -5.15
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6