2-{[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amino}-N-(4-fluoro-2-methylphenyl)acetamide

• ChemBase编号: 470901
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: n1(nc(cc1C)C)CC(NCC(=O)Nc1c(cc(cc1)F)C)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCC(=O)Nc1ccc(cc1C)F
• InChI: InChI=1S/C17H23FN4O/c1-11-7-15(18)5-6-16(11)20-17(23)9-19-13(3)10-22-14(4)8-12(2)21-22/h5-8,13,19H,9-10H2,1-4H3,(H,20,23)
• InChIKey: UESWLGMCFIXSNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amino}-N-(4-fluoro-2-methylphenyl)acetamide
• IUPAC传统名: 2-{[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amino}-N-(4-fluoro-2-methylphenyl)acetamide
• 别名: 2-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]amino}-N-(4-fluoro-2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.864802
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3876396
• LogD (pH = 7.4): 1.312695
• Log P: 2.3526175
• 摩尔折射率: 101.4653 cm^3
• 极化性: 33.53672 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.34
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6