N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-{3-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 755871
• 分子式: C18H17FN8O
• 平均质量: 380.3789832
• 单一同位素质量: 380.15093542
• SMILES: c1(c2nn(CC(=O)Nc3nn(nc3)CC)cc2)cn(nc1)c1ccc(cc1)F
• Canonical SMILES: CCn1ncc(n1)NC(=O)Cn1ccc(n1)c1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C18H17FN8O/c1-2-27-21-10-17(24-27)22-18(28)12-25-8-7-16(23-25)13-9-20-26(11-13)15-5-3-14(19)4-6-15/h3-11H,2,12H2,1H3,(H,22,24,28)
• InChIKey: VOFKTOVBRWUCOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-{3-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-(2-ethyl-1,2,3-triazol-4-yl)-2-{3-[1-(4-fluorophenyl)pyrazol-4-yl]pyrazol-1-yl}acetamide
• 别名: N-(2-ethyl-2H-1,2,3-triazol-4-yl)-2-[1'-(4-fluorophenyl)-1H,1'H-3,4'-bipyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.826774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2783659
• LogD (pH = 7.4): 2.2782576
• Log P: 2.2784126
• 摩尔折射率: 125.5597 cm^3
• 极化性: 38.84301 Å^3
• 极化表面积: 95.45 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: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.15
• 极化表面积: 95.45 Å^2
• 可自由旋转的化学键: 6