4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}morpholine-2-carboxylic acid

• ChemBase编号: 440240
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: n1(nc(cc1C)C)c1c(CN2CC(C(=O)O)OCC2)cc(cc1)F
• Canonical SMILES: OC(=O)C1OCCN(C1)Cc1cc(F)ccc1n1nc(cc1C)C
• InChI: InChI=1S/C17H20FN3O3/c1-11-7-12(2)21(19-11)15-4-3-14(18)8-13(15)9-20-5-6-24-16(10-20)17(22)23/h3-4,7-8,16H,5-6,9-10H2,1-2H3,(H,22,23)
• InChIKey: XBAGCMOXHWUITJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}morpholine-2-carboxylic acid
• IUPAC传统名: 4-{[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}morpholine-2-carboxylic acid
• 别名: 4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl]-2-morpholinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.3420048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7181747
• LogD (pH = 7.4): -1.3296206
• Log P: -0.6969047
• 摩尔折射率: 87.8244 cm^3
• 极化性: 33.675335 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -5.25
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4