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

• ChemBase编号: 657472
• 分子式: C14H16FN3O
• 平均质量: 261.2947432
• 单一同位素质量: 261.12774037
• SMILES: n1(c(n[nH]c1=O)C1CCC1)[C@@H](c1ccc(cc1)F)C
• Canonical SMILES: C[C@@H](n1c(n[nH]c1=O)C1CCC1)c1ccc(cc1)F
• InChI: InChI=1S/C14H16FN3O/c1-9(10-5-7-12(15)8-6-10)18-13(11-3-2-4-11)16-17-14(18)19/h5-9,11H,2-4H2,1H3,(H,17,19)/t9-/m1/s1
• InChIKey: SXWPCSXMSBXJRS-SECBINFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.492281
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1719286
• LogD (pH = 7.4): 3.171608
• Log P: 3.1719327
• 摩尔折射率: 69.3103 cm^3
• 极化性: 26.360989 Å^3
• 极化表面积: 44.7 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: 2
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.9
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 3