5-(1H-imidazol-2-yl)-4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-1H-imidazole

• ChemBase编号: 855051
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: c1(n(cnc1c1ccccc1)C[C@@H]1NCCC1)c1ncc[nH]1
• Canonical SMILES: C1CN[C@H](C1)Cn1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C17H19N5/c1-2-5-13(6-3-1)15-16(17-19-9-10-20-17)22(12-21-15)11-14-7-4-8-18-14/h1-3,5-6,9-10,12,14,18H,4,7-8,11H2,(H,19,20)/t14-/m1/s1
• InChIKey: XUJBTVLLSCRLAL-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-2-yl)-4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-1H-imidazole
• IUPAC传统名: 5-(1H-imidazol-2-yl)-4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]imidazole
• 别名: 5'-phenyl-3'-[(2R)-pyrrolidin-2-ylmethyl]-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.064444
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.551988
• LogD (pH = 7.4): -1.0557505
• Log P: 1.7225984
• 摩尔折射率: 96.5432 cm^3
• 极化性: 35.15881 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.86
• LOG S: -1.92
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 4