2-(1H-1,3-benzodiazol-1-yl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 574350
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1(cnc2c1cccc2)C(C(=O)N1CCN(CCn2ncnc2)CC1)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C18H23N7O/c1-15(25-14-20-16-4-2-3-5-17(16)25)18(26)23-9-6-22(7-10-23)8-11-24-13-19-12-21-24/h2-5,12-15H,6-11H2,1H3
• InChIKey: CGQAEMXXWUGGJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-1-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}propan-1-one
• 别名: 1-(1-methyl-2-oxo-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.65687674
• LogD (pH = 7.4): 0.51381415
• Log P: 0.560518
• 摩尔折射率: 110.2759 cm^3
• 极化性: 38.661633 Å^3
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.25
• 极化表面积: 72.08 Å^2
• 可自由旋转的化学键: 5