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

• ChemBase编号: 531487
• 分子式: C15H13FN4O
• 平均质量: 284.2883232
• 单一同位素质量: 284.10733928
• SMILES: n1(c(n[nH]c1=O)Cc1ccncc1)Cc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1Cn1c(n[nH]c1=O)Cc1ccncc1
• InChI: InChI=1S/C15H13FN4O/c16-13-4-2-1-3-12(13)10-20-14(18-19-15(20)21)9-11-5-7-17-8-6-11/h1-8H,9-10H2,(H,19,21)
• InChIKey: DSRYDKIUYRAFKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.044981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.033768
• LogD (pH = 7.4): 2.145052
• Log P: 2.14766
• 摩尔折射率: 75.4563 cm^3
• 极化性: 28.4147 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -1.71
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4