N-{[(5-fluoro-2-methylphenyl)carbamoyl]methyl}-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 748966
• 分子式: C15H19FN4O2
• 平均质量: 306.3353632
• 单一同位素质量: 306.14920409
• SMILES: N1(N=C(CC1)C)CC(=O)NCC(=O)Nc1cc(ccc1C)F
• Canonical SMILES: O=C(CN1CCC(=N1)C)NCC(=O)Nc1cc(F)ccc1C
• InChI: InChI=1S/C15H19FN4O2/c1-10-3-4-12(16)7-13(10)18-14(21)8-17-15(22)9-20-6-5-11(2)19-20/h3-4,7H,5-6,8-9H2,1-2H3,(H,17,22)(H,18,21)
• InChIKey: RTSJMAHKAUVIJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(5-fluoro-2-methylphenyl)carbamoyl]methyl}-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{[(5-fluoro-2-methylphenyl)carbamoyl]methyl}-2-(3-methyl-4,5-dihydropyrazol-1-yl)acetamide
• 别名: N~1~-(5-fluoro-2-methylphenyl)-N~2~-[(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetyl]glycinamide

理论计算性质

JChem

• Acid pKa: 11.942859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.387659
• LogD (pH = 7.4): 0.38966596
• Log P: 0.38970283
• 摩尔折射率: 81.9086 cm^3
• 极化性: 30.379293 Å^3
• 极化表面积: 73.8 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: 2
• Log P: -0.25
• LOG S: -2.53
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 5