7a-{[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}-hexahydro-1H-pyrrolizine

• ChemBase编号: 486119
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: c1(c2n(CC34N(CCC3)CCC4)ccn2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CC12CCCN2CCC1
• InChI: InChI=1S/C15H21N5/c1-12-13(18-11-17-12)14-16-6-9-19(14)10-15-4-2-7-20(15)8-3-5-15/h6,9,11H,2-5,7-8,10H2,1H3,(H,17,18)
• InChIKey: ULMYEFPIBMXKHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7a-{[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}-hexahydro-1H-pyrrolizine
• IUPAC传统名: 7a-{[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]methyl}-hexahydropyrrolizine
• 别名: 5'-methyl-1-(tetrahydro-1H-pyrrolizin-7a(5H)-ylmethyl)-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.194202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0277896
• LogD (pH = 7.4): -1.900532
• Log P: 0.7581463
• 摩尔折射率: 89.0958 cm^3
• 极化性: 30.706463 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -1.51
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3