2-{1-[(4-fluorophenyl)methyl]-5-(1H-indazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 590153
• 分子式: C19H17FN6O
• 平均质量: 364.3762832
• 单一同位素质量: 364.14478741
• SMILES: c1(nc(nn1Cc1ccc(F)cc1)CC(=O)N)Cn1ncc2c1cccc2
• Canonical SMILES: NC(=O)Cc1nn(c(n1)Cn1ncc2c1cccc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H17FN6O/c20-15-7-5-13(6-8-15)11-26-19(23-18(24-26)9-17(21)27)12-25-16-4-2-1-3-14(16)10-22-25/h1-8,10H,9,11-12H2,(H2,21,27)
• InChIKey: JSEHUQGYZPUSEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-5-(1H-indazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-5-(indazol-1-ylmethyl)-1,2,4-triazol-3-yl}acetamide
• 别名: 2-[1-(4-fluorobenzyl)-5-(1H-indazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.181286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4287133
• LogD (pH = 7.4): 2.4287639
• Log P: 2.4287646
• 摩尔折射率: 120.9259 cm^3
• 极化性: 37.822464 Å^3
• 极化表面积: 91.62 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: 1
• Log P: 1.84
• LOG S: -3.43
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 6