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

• ChemBase编号: 562817
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: n1(nc(cc1C)C)CC(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: O=C(Cn1nc(cc1C)C)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C19H19FN4O2/c1-13-10-14(2)24(23-13)12-18(25)22-11-15-6-5-9-21-19(15)26-17-8-4-3-7-16(17)20/h3-10H,11-12H2,1-2H3,(H,22,25)
• InChIKey: QSYVDAIACQPUME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.925867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3684292
• LogD (pH = 7.4): 2.3709688
• Log P: 2.3710015
• 摩尔折射率: 106.7325 cm^3
• 极化性: 36.10024 Å^3
• 极化表面积: 69.04 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: 2.33
• LOG S: -5.28
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6