N-ethyl-3-(4-fluorophenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-phenylpropanamide

• ChemBase编号: 509174
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: c1(cn(nc1)C)CN(C(=O)CC(c1ccc(cc1)F)c1ccccc1)CC
• Canonical SMILES: CCN(C(=O)CC(c1ccc(cc1)F)c1ccccc1)Cc1cnn(c1)C
• InChI: InChI=1S/C22H24FN3O/c1-3-26(16-17-14-24-25(2)15-17)22(27)13-21(18-7-5-4-6-8-18)19-9-11-20(23)12-10-19/h4-12,14-15,21H,3,13,16H2,1-2H3
• InChIKey: VXAXWNPVYZKKDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(4-fluorophenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-phenylpropanamide
• IUPAC传统名: N-ethyl-3-(4-fluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-3-phenylpropanamide
• 别名: N-ethyl-3-(4-fluorophenyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.768558
• LogD (pH = 7.4): 3.7686374
• Log P: 3.7686384
• 摩尔折射率: 116.7068 cm^3
• 极化性: 39.984806 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.67
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7