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

• ChemBase编号: 662419
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: n1c(cc([nH]1)C)CN(C(=O)CC(c1c(C)cccc1)c1ccccc1)C
• Canonical SMILES: Cc1[nH]nc(c1)CN(C(=O)CC(c1ccccc1C)c1ccccc1)C
• InChI: InChI=1S/C22H25N3O/c1-16-9-7-8-12-20(16)21(18-10-5-4-6-11-18)14-22(26)25(3)15-19-13-17(2)23-24-19/h4-13,21H,14-15H2,1-3H3,(H,23,24)
• InChIKey: MBCKQSGEVUIFHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.482919
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9397435
• LogD (pH = 7.4): 3.939905
• Log P: 3.939907
• 摩尔折射率: 106.1945 cm^3
• 极化性: 40.282806 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.32
• LOG S: -5.66
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6