2-(3,5-difluoro-2-methoxyphenyl)-2-{[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}acetic acid

• ChemBase编号: 645590
• 分子式: C16H19F2N3O3
• 平均质量: 339.3371664
• 单一同位素质量: 339.13944792
• SMILES: c1(CN(C(c2c(c(cc(c2)F)F)OC)C(=O)O)C)c([nH]nc1C)C
• Canonical SMILES: COc1c(F)cc(cc1C(N(Cc1c(C)n[nH]c1C)C)C(=O)O)F
• InChI: InChI=1S/C16H19F2N3O3/c1-8-12(9(2)20-19-8)7-21(3)14(16(22)23)11-5-10(17)6-13(18)15(11)24-4/h5-6,14H,7H2,1-4H3,(H,19,20)(H,22,23)
• InChIKey: OCSSVNZDLSKGJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-difluoro-2-methoxyphenyl)-2-{[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}acetic acid
• IUPAC传统名: (3,5-difluoro-2-methoxyphenyl)({[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino})acetic acid
• 别名: (3,5-difluoro-2-methoxyphenyl)[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 0.98841435
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.60230684
• LogD (pH = 7.4): -0.86573803
• Log P: -0.60195464
• 摩尔折射率: 85.3678 cm^3
• 极化性: 31.656204 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: 3.05
• LOG S: -6.35
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6