3-{1-[2-(2-butyl-5-chloro-1H-imidazol-4-yl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 792803
• 分子式: C14H18ClN7O
• 平均质量: 335.79202
• 单一同位素质量: 335.12613591
• SMILES: c1(c2n(C(c3[nH]c(=O)[nH]n3)C)ccn2)c([nH]c(n1)CCCC)Cl
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)c1nccn1C(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C14H18ClN7O/c1-3-4-5-9-17-10(11(15)18-9)13-16-6-7-22(13)8(2)12-19-14(23)21-20-12/h6-8H,3-5H2,1-2H3,(H,17,18)(H2,19,20,21,23)
• InChIKey: ZODVWBIDKKXTCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2-butyl-5-chloro-1H-imidazol-4-yl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[2-(2-butyl-5-chloro-1H-imidazol-4-yl)imidazol-1-yl]ethyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-[1-(2'-butyl-5'-chloro-1H,1'H-2,4'-biimidazol-1-yl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.102443
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0237405
• LogD (pH = 7.4): 2.0390875
• Log P: 2.1126306
• 摩尔折射率: 95.7698 cm^3
• 极化性: 33.209713 Å^3
• 极化表面积: 99.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.13
• LOG S: -2.61
• 极化表面积: 108.04 Å^2
• 可自由旋转的化学键: 6