3-(2-fluorophenyl)-N-methyl-3-phenyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase编号: 427934
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)CC(c1c(F)cccc1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1c(C)nn(c1C)C)C)CC(c1ccccc1F)c1ccccc1
• InChI: InChI=1S/C23H26FN3O/c1-16-21(17(2)27(4)25-16)15-26(3)23(28)14-20(18-10-6-5-7-11-18)19-12-8-9-13-22(19)24/h5-13,20H,14-15H2,1-4H3
• InChIKey: ZSWZVQQUQJTXDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-methyl-3-phenyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-(2-fluorophenyl)-N-methyl-3-phenyl-N-[(trimethylpyrazol-4-yl)methyl]propanamide
• 别名: 3-(2-fluorophenyl)-N-methyl-3-phenyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.74069
• LogD (pH = 7.4): 3.7427359
• Log P: 3.7427619
• 摩尔折射率: 121.6994 cm^3
• 极化性: 41.66713 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 3.2
• LOG S: -5.41
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6