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

• ChemBase编号: 780117
• 分子式: C16H14FN3O2
• 平均质量: 299.2996632
• 单一同位素质量: 299.10700492
• SMILES: n1(c(n[nH]c1=O)c1ccc(cc1)O)[C@@H](c1ccc(cc1)F)C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(=O)n1[C@@H](c1ccc(cc1)F)C
• InChI: InChI=1S/C16H14FN3O2/c1-10(11-2-6-13(17)7-3-11)20-15(18-19-16(20)22)12-4-8-14(21)9-5-12/h2-10,21H,1H3,(H,19,22)/t10-/m1/s1
• InChIKey: XFNVPUWMWWXWBM-SNVBAGLBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.059163
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4980586
• LogD (pH = 7.4): 3.4888608
• Log P: 3.4981768
• 摩尔折射率: 79.9615 cm^3
• 极化性: 29.907328 Å^3
• 极化表面积: 64.93 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: 3.43
• LOG S: -3.73
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 3