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

• ChemBase编号: 819038
• 分子式: C17H17FN4O2
• 平均质量: 328.3408832
• 单一同位素质量: 328.13355402
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)Cc1onc(c1)C
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1cccc(c1)F)Cc1onc(c1)C
• InChI: InChI=1S/C17H17FN4O2/c1-11-9-19-22(10-13-4-3-5-14(18)7-13)17(11)20-16(23)8-15-6-12(2)21-24-15/h3-7,9H,8,10H2,1-2H3,(H,20,23)
• InChIKey: HDXMOYOWVUGPSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• IUPAC传统名: N-{2-[(3-fluorophenyl)methyl]-4-methylpyrazol-3-yl}-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• 别名: N-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]-2-(3-methylisoxazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.923039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3588953
• LogD (pH = 7.4): 2.3589592
• Log P: 2.3589602
• 摩尔折射率: 99.5808 cm^3
• 极化性: 32.20229 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.45
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5