2-[1-(3,4-difluorophenyl)-5-[3-(1H-imidazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 838113
• 分子式: C16H16F2N6O
• 平均质量: 346.3346464
• 单一同位素质量: 346.1353656
• SMILES: n1(nc(nc1CCCn1cncc1)CC(=O)N)c1cc(c(cc1)F)F
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCCn1cncc1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C16H16F2N6O/c17-12-4-3-11(8-13(12)18)24-16(21-15(22-24)9-14(19)25)2-1-6-23-7-5-20-10-23/h3-5,7-8,10H,1-2,6,9H2,(H2,19,25)
• InChIKey: DCBIUXCEYFXYDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3,4-difluorophenyl)-5-[3-(1H-imidazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(3,4-difluorophenyl)-5-[3-(imidazol-1-yl)propyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(3,4-difluorophenyl)-5-[3-(1H-imidazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.334157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92761415
• LogD (pH = 7.4): 1.5022285
• Log P: 1.5783234
• 摩尔折射率: 88.0628 cm^3
• 极化性: 32.63077 Å^3
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.26
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 7