2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[(2,3,4-trifluorophenyl)carbamoyl]methyl}propanamide

• ChemBase编号: 710989
• 分子式: C16H17F3N4O2
• 平均质量: 354.3269896
• 单一同位素质量: 354.13036046
• SMILES: n1(nc(cc1C)C)C(C(=O)NCC(=O)Nc1c(c(c(cc1)F)F)F)C
• Canonical SMILES: O=C(Nc1ccc(c(c1F)F)F)CNC(=O)C(n1nc(cc1C)C)C
• InChI: InChI=1S/C16H17F3N4O2/c1-8-6-9(2)23(22-8)10(3)16(25)20-7-13(24)21-12-5-4-11(17)14(18)15(12)19/h4-6,10H,7H2,1-3H3,(H,20,25)(H,21,24)
• InChIKey: IKHNLOSDTWGBMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[(2,3,4-trifluorophenyl)carbamoyl]methyl}propanamide
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-N-{[(2,3,4-trifluorophenyl)carbamoyl]methyl}propanamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{2-oxo-2-[(2,3,4-trifluorophenyl)amino]ethyl}propanamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.366413
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5335488
• LogD (pH = 7.4): 1.5354615
• Log P: 1.5359094
• 摩尔折射率: 97.0111 cm^3
• 极化性: 31.150707 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 2.21
• LOG S: -3.67
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5