3-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-(2,4-difluorophenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 623440
• 分子式: C17H13F2N5O
• 平均质量: 341.3148264
• 单一同位素质量: 341.1088165
• SMILES: n1(c(=O)[nH]nc1CCc1nc2c([nH]1)cccc2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1c(CCc2nc3c([nH]2)cccc3)n[nH]c1=O
• InChI: InChI=1S/C17H13F2N5O/c18-10-5-6-14(11(19)9-10)24-16(22-23-17(24)25)8-7-15-20-12-3-1-2-4-13(12)21-15/h1-6,9H,7-8H2,(H,20,21)(H,23,25)
• InChIKey: VNKSRJBTGJQYAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-(2,4-difluorophenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-(2,4-difluorophenyl)-2H-1,2,4-triazol-3-one
• 别名: 5-[2-(1H-benzimidazol-2-yl)ethyl]-4-(2,4-difluorophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.352257
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3866415
• LogD (pH = 7.4): 3.012093
• Log P: 3.0379572
• 摩尔折射率: 85.9315 cm^3
• 极化性: 33.218227 Å^3
• 极化表面积: 73.38 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: 2
• Log P: 3.22
• LOG S: -4.44
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 4