N-[(3S,4R)-4-(4-methylphenyl)-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 830426
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C)Cc1ccc(n2nccc2)cc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H26N4O/c1-17-4-8-20(9-5-17)22-15-26(16-23(22)25-18(2)28)14-19-6-10-21(11-7-19)27-13-3-12-24-27/h3-13,22-23H,14-16H2,1-2H3,(H,25,28)/t22-,23+/m0/s1
• InChIKey: FRIWJRJQXCILNG-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-{[4-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(4-methylphenyl)-1-[4-(1H-pyrazol-1-yl)benzyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.772361
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.048356958
• LogD (pH = 7.4): 1.5904429
• Log P: 3.0970747
• 摩尔折射率: 112.4752 cm^3
• 极化性: 43.686924 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.5
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5