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

• ChemBase编号: 455947
• 分子式: C16H15FN4O
• 平均质量: 298.3149032
• 单一同位素质量: 298.12298934
• SMILES: n1(c(n[nH]c1=O)Cc1ccncc1)CCc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1CCn1c(n[nH]c1=O)Cc1ccncc1
• InChI: InChI=1S/C16H15FN4O/c17-14-4-2-1-3-13(14)7-10-21-15(19-20-16(21)22)11-12-5-8-18-9-6-12/h1-6,8-9H,7,10-11H2,(H,20,22)
• InChIKey: SKMKYIFIMIJGMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.182045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3224332
• LogD (pH = 7.4): 2.4339604
• Log P: 2.4363213
• 摩尔折射率: 80.2113 cm^3
• 极化性: 30.250257 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.09
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5