4-(naphthalen-2-yl)-3-(3,3,3-trifluoropropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 714574
• 分子式: C15H12F3N3O
• 平均质量: 307.2704896
• 单一同位素质量: 307.09324668
• SMILES: n1(c(=O)[nH]nc1CCC(F)(F)F)c1cc2c(cc1)cccc2
• Canonical SMILES: O=c1[nH]nc(n1c1ccc2c(c1)cccc2)CCC(F)(F)F
• InChI: InChI=1S/C15H12F3N3O/c16-15(17,18)8-7-13-19-20-14(22)21(13)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9H,7-8H2,(H,20,22)
• InChIKey: SCIXSTYURBEETF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(naphthalen-2-yl)-3-(3,3,3-trifluoropropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(naphthalen-2-yl)-5-(3,3,3-trifluoropropyl)-2H-1,2,4-triazol-3-one
• 别名: 4-(2-naphthyl)-5-(3,3,3-trifluoropropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.351213
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6464624
• LogD (pH = 7.4): 3.6420517
• Log P: 3.646519
• 摩尔折射率: 74.3013 cm^3
• 极化性: 28.554003 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: 2.38
• LOG S: -3.47
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 3