5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1-(pyrrolidin-3-yl)-1H-imidazole

• ChemBase编号: 522347
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: c1(n(cnc1c1ccccc1)C1CCNC1)c1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1c(ncn1C1CNCC1)c1ccccc1
• InChI: InChI=1S/C17H19N5/c1-12-15(20-10-19-12)17-16(13-5-3-2-4-6-13)21-11-22(17)14-7-8-18-9-14/h2-6,10-11,14,18H,7-9H2,1H3,(H,19,20)
• InChIKey: KWSLYNKVCIIAOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methyl-1H-imidazol-5-yl)-4-phenyl-1-(pyrrolidin-3-yl)-1H-imidazole
• IUPAC传统名: 5-(5-methyl-3H-imidazol-4-yl)-4-phenyl-1-(pyrrolidin-3-yl)imidazole
• 别名: 5'-methyl-5-phenyl-3-pyrrolidin-3-yl-3H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.0383835
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.614021
• LogD (pH = 7.4): -1.8561261
• Log P: 1.1954538
• 摩尔折射率: 86.4022 cm^3
• 极化性: 35.779495 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.21
• LOG S: -1.37
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 3