N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(4-fluorophenoxy)acetamide

• ChemBase编号: 770388
• 分子式: C14H16FN3O2
• 平均质量: 277.2941432
• 单一同位素质量: 277.12265499
• SMILES: c1(c([nH]nc1C)C)CNC(=O)COc1ccc(F)cc1
• Canonical SMILES: O=C(NCc1c(C)n[nH]c1C)COc1ccc(cc1)F
• InChI: InChI=1S/C14H16FN3O2/c1-9-13(10(2)18-17-9)7-16-14(19)8-20-12-5-3-11(15)4-6-12/h3-6H,7-8H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: PJNBDUBDCKLVGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(4-fluorophenoxy)acetamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(4-fluorophenoxy)acetamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(4-fluorophenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 13.010562
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2097543
• LogD (pH = 7.4): 1.2125452
• Log P: 1.2125819
• 摩尔折射率: 73.5823 cm^3
• 极化性: 27.376204 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.02
• LOG S: -2.95
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5