5-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]-2-(pyrrolidin-1-yl)benzonitrile

• ChemBase编号: 379464
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: c1(c2n(ccn2)C)n(c2cc(c(N3CCCC3)cc2)C#N)ccn1
• Canonical SMILES: N#Cc1cc(ccc1N1CCCC1)n1ccnc1c1nccn1C
• InChI: InChI=1S/C18H18N6/c1-22-10-6-20-17(22)18-21-7-11-24(18)15-4-5-16(14(12-15)13-19)23-8-2-3-9-23/h4-7,10-12H,2-3,8-9H2,1H3
• InChIKey: AGKHQMLZLIWBDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]-2-(pyrrolidin-1-yl)benzonitrile
• IUPAC传统名: 5-[2-(1-methylimidazol-2-yl)imidazol-1-yl]-2-(pyrrolidin-1-yl)benzonitrile
• 别名: 5-(1'-methyl-1H,1'H-2,2'-biimidazol-1-yl)-2-pyrrolidin-1-ylbenzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5188587
• LogD (pH = 7.4): 2.6125174
• Log P: 2.613869
• 摩尔折射率: 124.6161 cm^3
• 极化性: 35.18745 Å^3
• 极化表面积: 62.67 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: 0
• Log P: 2.71
• LOG S: -4.1
• 极化表面积: 62.67 Å^2
• 可自由旋转的化学键: 3