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

• ChemBase编号: 586865
• 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)[C@@H](c1ccc(cc1)F)C
• Canonical SMILES: NCc1n[nH]c(=O)n1[C@@H](c1ccc(cc1)F)C
• InChI: InChI=1S/C11H13FN4O/c1-7(8-2-4-9(12)5-3-8)16-10(6-13)14-15-11(16)17/h2-5,7H,6,13H2,1H3,(H,15,17)/t7-/m1/s1
• InChIKey: ZELKERPCZUHNIO-SSDOTTSWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.9519461
• LogD (pH = 7.4): 0.66298604
• Log P: 1.0234379
• 摩尔折射率: 60.6698 cm^3
• 极化性: 23.114008 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
• Acid pKa: 9.977489
• 质子受体: 3

Provided by Chembridge

• 质子供体: 2
• Log P: 0.95
• LOG S: -1.74
• 极化表面积: 76.7 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3