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

• ChemBase编号: 682780
• 分子式: C13H16FN3O
• 平均质量: 249.2840432
• 单一同位素质量: 249.12774037
• SMILES: n1(c(=O)[nH]nc1CCCC)Cc1cc(F)ccc1
• Canonical SMILES: CCCCc1n[nH]c(=O)n1Cc1cccc(c1)F
• InChI: InChI=1S/C13H16FN3O/c1-2-3-7-12-15-16-13(18)17(12)9-10-5-4-6-11(14)8-10/h4-6,8H,2-3,7,9H2,1H3,(H,16,18)
• InChIKey: AHRCYWAASDYAAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.071231
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.120655
• LogD (pH = 7.4): 3.1198106
• Log P: 3.1206658
• 摩尔折射率: 66.7202 cm^3
• 极化性: 25.24531 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.05
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 5