2-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}(methyl)amino)-N-methylpropanamide

• ChemBase编号: 360736
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: n1(nc(cc1C)C)c1c(CN(C(C(=O)NC)C)C)cc(cc1)F
• Canonical SMILES: CNC(=O)C(N(Cc1cc(F)ccc1n1nc(cc1C)C)C)C
• InChI: InChI=1S/C17H23FN4O/c1-11-8-12(2)22(20-11)16-7-6-15(18)9-14(16)10-21(5)13(3)17(23)19-4/h6-9,13H,10H2,1-5H3,(H,19,23)
• InChIKey: REBQEEHYKYAURN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}(methyl)amino)-N-methylpropanamide
• IUPAC传统名: 2-({[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}(methyl)amino)-N-methylpropanamide
• 别名: 2-[[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl](methyl)amino]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.803722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1662237
• LogD (pH = 7.4): 1.6963502
• Log P: 1.9375756
• 摩尔折射率: 90.2174 cm^3
• 极化性: 34.362114 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.55
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5