N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(pyridin-3-yloxy)acetamide

• ChemBase编号: 707208
• 分子式: C18H17FN4O2
• 平均质量: 340.3515832
• 单一同位素质量: 340.13355402
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)COc1cnccc1)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)COc1cccnc1)C
• InChI: InChI=1S/C18H17FN4O2/c1-23(17(24)12-25-16-3-2-8-20-10-16)11-14-9-21-22-18(14)13-4-6-15(19)7-5-13/h2-10H,11-12H2,1H3,(H,21,22)
• InChIKey: MOXZXOUCQMGROY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(pyridin-3-yloxy)acetamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-N-methyl-2-(pyridin-3-yloxy)acetamide
• 别名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(pyridin-3-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 11.587779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3891184
• LogD (pH = 7.4): 1.4539434
• Log P: 1.4548805
• 摩尔折射率: 91.5946 cm^3
• 极化性: 35.675415 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.43
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6