4-[2-(2-fluorophenyl)ethyl]-3-(1H-indol-3-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 750960
• 分子式: C19H17FN4O
• 平均质量: 336.3628832
• 单一同位素质量: 336.1386394
• SMILES: n1(c(n[nH]c1=O)Cc1c[nH]c2c1cccc2)CCc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1CCn1c(n[nH]c1=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H17FN4O/c20-16-7-3-1-5-13(16)9-10-24-18(22-23-19(24)25)11-14-12-21-17-8-4-2-6-15(14)17/h1-8,12,21H,9-11H2,(H,23,25)
• InChIKey: UOAMWXFMTOKJOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-fluorophenyl)ethyl]-3-(1H-indol-3-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-[2-(2-fluorophenyl)ethyl]-5-(1H-indol-3-ylmethyl)-2H-1,2,4-triazol-3-one
• 别名: 4-[2-(2-fluorophenyl)ethyl]-5-(1H-indol-3-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.85
• LOG S: -4.94
• 极化表面积: 66.47 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 2
• LogD (pH = 5.5): 3.7527473
• LogD (pH = 7.4): 3.7520926
• Log P: 3.7527556
• 摩尔折射率: 93.4547 cm^3
• 极化性: 36.318005 Å^3
• 极化表面积: 60.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.181902
• 质子受体: 2