6-fluoro-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 413349
• 分子式: C12H10FN5OS
• 平均质量: 291.3041032
• 单一同位素质量: 291.05900919
• SMILES: c1(=O)c2c(ncn1CCSc1ncn[nH]1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(=O)n(cn2)CCSc1ncn[nH]1
• InChI: InChI=1S/C12H10FN5OS/c13-8-1-2-10-9(5-8)11(19)18(7-15-10)3-4-20-12-14-6-16-17-12/h1-2,5-7H,3-4H2,(H,14,16,17)
• InChIKey: LIRLIFULBLNYJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 6-fluoro-3-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]quinazolin-4-one
• 别名: 6-fluoro-3-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.407393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5567595
• LogD (pH = 7.4): 1.2762392
• Log P: 1.5632868
• 摩尔折射率: 77.3984 cm^3
• 极化性: 27.035624 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.54
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4