N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-methylphenyl)-3-phenylpropanamide

• ChemBase编号: 587553
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: c1(c(n(nc1)C)C)CNC(=O)CC(c1c(C)cccc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccc1C)c1ccccc1)NCc1cnn(c1C)C
• InChI: InChI=1S/C22H25N3O/c1-16-9-7-8-12-20(16)21(18-10-5-4-6-11-18)13-22(26)23-14-19-15-24-25(3)17(19)2/h4-12,15,21H,13-14H2,1-3H3,(H,23,26)
• InChIKey: SOAKJQFWPRHKKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-methylphenyl)-3-phenylpropanamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(2-methylphenyl)-3-phenylpropanamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-methylphenyl)-3-phenylpropanamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -5.99
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.7581956
• LogD (pH = 7.4): 3.7584321
• Log P: 3.7584352
• 摩尔折射率: 117.036 cm^3
• 极化性: 40.199364 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.6622715
• 质子受体: 2