1-(1H-imidazol-2-ylmethyl)-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 644752
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: N1(C(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1)Cc1ncc[nH]1
• Canonical SMILES: O=C(C1CCCN1Cc1ncc[nH]1)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C22H24N4O/c1-16-5-2-6-17(13-16)18-7-3-8-19(14-18)25-22(27)20-9-4-12-26(20)15-21-23-10-11-24-21/h2-3,5-8,10-11,13-14,20H,4,9,12,15H2,1H3,(H,23,24)(H,25,27)
• InChIKey: XKTHULHYWGQIEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-2-ylmethyl)-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(1H-imidazol-2-ylmethyl)-N-[3-(3-methylphenyl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(1H-imidazol-2-ylmethyl)-N-(3'-methyl-3-biphenylyl)prolinamide

理论计算性质

JChem

• Acid pKa: 12.523791
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.717652
• LogD (pH = 7.4): 3.5218077
• Log P: 3.5600247
• 摩尔折射率: 108.7081 cm^3
• 极化性: 42.532608 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 3.78
• LOG S: -4.46
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5