N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-3-(1H-imidazol-4-yl)-2-(1H-pyrrol-1-yl)propanamide

• ChemBase编号: 404715
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)C(n1cccc1)Cc1nc[nH]c1)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)C(n1cccc1)Cc1c[nH]cn1
• InChI: InChI=1S/C22H25N5O/c1-3-19-15(2)18-10-16(6-7-20(18)26-19)12-24-22(28)21(27-8-4-5-9-27)11-17-13-23-14-25-17/h4-10,13-14,21,26H,3,11-12H2,1-2H3,(H,23,25)(H,24,28)
• InChIKey: KORJZOBAXXOITR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-3-(1H-imidazol-4-yl)-2-(1H-pyrrol-1-yl)propanamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-3-(1H-imidazol-4-yl)-2-(pyrrol-1-yl)propanamide
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-3-(1H-imidazol-4-yl)-2-(1H-pyrrol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.085847
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.5870316
• LogD (pH = 7.4): 3.317093
• Log P: 3.366707
• 摩尔折射率: 110.4209 cm^3
• 极化性: 43.193703 Å^3
• 极化表面积: 78.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.37
• LOG S: -3.96
• 极化表面积: 78.5 Å^2
• 可自由旋转的化学键: 7