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

• ChemBase编号: 757583
• 分子式: C14H18FN3O
• 平均质量: 263.3106232
• 单一同位素质量: 263.14339043
• SMILES: n1(c(n[nH]c1=O)Cc1c(F)cccc1)[C@@H](C(C)C)C
• Canonical SMILES: CC([C@H](n1c(n[nH]c1=O)Cc1ccccc1F)C)C
• InChI: InChI=1S/C14H18FN3O/c1-9(2)10(3)18-13(16-17-14(18)19)8-11-6-4-5-7-12(11)15/h4-7,9-10H,8H2,1-3H3,(H,17,19)/t10-/m1/s1
• InChIKey: FXLSJELMQMDSNK-SNVBAGLBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.107418
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3017278
• LogD (pH = 7.4): 3.3009505
• Log P: 3.3017375
• 摩尔折射率: 71.1636 cm^3
• 极化性: 27.079433 Å^3
• 极化表面积: 44.7 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: 2
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.13
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 4