N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-(3-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 581890
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1(ncc(c1)CN(C(=O)CN1CC(CC1)c1ccccc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CN1CCC(C1)c1ccccc1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-25(15-19-14-24-27(16-19)22-10-6-3-7-11-22)23(28)18-26-13-12-21(17-26)20-8-4-2-5-9-20/h2-11,14,16,21H,12-13,15,17-18H2,1H3
• InChIKey: BFIDQEJPEAKFCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-(3-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-(3-phenylpyrrolidin-1-yl)acetamide
• 别名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-(3-phenyl-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6196898
• LogD (pH = 7.4): 2.375284
• Log P: 3.0234282
• 摩尔折射率: 112.7702 cm^3
• 极化性: 43.688133 Å^3
• 极化表面积: 41.37 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: 2.74
• LOG S: -4.27
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6