1-(1H-imidazol-4-ylmethyl)-N-[4-(1H-indol-2-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 530381
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1([nH]c2c(c1)cccc2)c1ccc(NC(=O)C2N(Cc3nc[nH]c3)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN1Cc1c[nH]cn1)Nc1ccc(cc1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C23H23N5O/c29-23(22-6-3-11-28(22)14-19-13-24-15-25-19)26-18-9-7-16(8-10-18)21-12-17-4-1-2-5-20(17)27-21/h1-2,4-5,7-10,12-13,15,22,27H,3,6,11,14H2,(H,24,25)(H,26,29)
• InChIKey: BJVFMEGQZNXKMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-4-ylmethyl)-N-[4-(1H-indol-2-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(1H-imidazol-4-ylmethyl)-N-[4-(1H-indol-2-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(1H-imidazol-4-ylmethyl)-N-[4-(1H-indol-2-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 12.7540655
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0252874
• LogD (pH = 7.4): 3.0156746
• Log P: 3.0736718
• 摩尔折射率: 114.7817 cm^3
• 极化性: 45.994556 Å^3
• 极化表面积: 76.81 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: 3
• Log P: 3.48
• LOG S: -4.4
• 极化表面积: 76.81 Å^2
• 可自由旋转的化学键: 5