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

• ChemBase编号: 682192
• 分子式: C11H13FN4O
• 平均质量: 236.2455232
• 单一同位素质量: 236.10733928
• SMILES: n1(c(=O)[nH]nc1CN)CCc1ccc(F)cc1
• Canonical SMILES: NCc1n[nH]c(=O)n1CCc1ccc(cc1)F
• InChI: InChI=1S/C11H13FN4O/c12-9-3-1-8(2-4-9)5-6-16-10(7-13)14-15-11(16)17/h1-4H,5-7,13H2,(H,15,17)
• InChIKey: IOELNIQTFFRVDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.672457
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0803248
• LogD (pH = 7.4): 0.533597
• Log P: 0.8955241
• 摩尔折射率: 61.006 cm^3
• 极化性: 23.11645 Å^3
• 极化表面积: 70.72 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: 2
• Log P: 0.97
• LOG S: -1.76
• 极化表面积: 76.7 Å^2
• 可自由旋转的化学键: 4