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

• ChemBase编号: 519451
• 分子式: C10H11FN4O
• 平均质量: 222.2189432
• 单一同位素质量: 222.09168921
• SMILES: n1(c(=O)[nH]nc1CN)Cc1c(F)cccc1
• Canonical SMILES: NCc1n[nH]c(=O)n1Cc1ccccc1F
• InChI: InChI=1S/C10H11FN4O/c11-8-4-2-1-3-7(8)6-15-9(5-12)13-14-10(15)16/h1-4H,5-6,12H2,(H,14,16)
• InChIKey: WZTDWRYSSKXQBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.536168
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3685678
• LogD (pH = 7.4): 0.24432671
• Log P: 0.60686284
• 摩尔折射率: 56.251 cm^3
• 极化性: 21.287563 Å^3
• 极化表面积: 70.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.65
• LOG S: -1.37
• 极化表面积: 76.7 Å^2
• 可自由旋转的化学键: 3