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

• ChemBase编号: 401013
• 分子式: C16H20ClFN4O
• 平均质量: 338.8076032
• 单一同位素质量: 338.13096718
• SMILES: n1(nc(cc1C)C)CC(NCC(=O)Nc1c(cc(cc1)Cl)F)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCC(=O)Nc1ccc(cc1F)Cl
• InChI: InChI=1S/C16H20ClFN4O/c1-10-6-12(3)22(21-10)9-11(2)19-8-16(23)20-15-5-4-13(17)7-14(15)18/h4-7,11,19H,8-9H2,1-3H3,(H,20,23)
• InChIKey: HJUCUNIGUPUGBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.550507
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.23876977
• LogD (pH = 7.4): 1.4770198
• Log P: 2.443241
• 摩尔折射率: 101.2289 cm^3
• 极化性: 33.685852 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: 2.49
• LOG S: -3.79
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6