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

• ChemBase编号: 508192
• 分子式: C13H13N5OS
• 平均质量: 287.34022
• 单一同位素质量: 287.08408106
• SMILES: c1(=O)c2c(ncn1CCSc1ncn[nH]1)c(ccc2)C
• Canonical SMILES: Cc1cccc2c1ncn(c2=O)CCSc1ncn[nH]1
• InChI: InChI=1S/C13H13N5OS/c1-9-3-2-4-10-11(9)15-8-18(12(10)19)5-6-20-13-14-7-16-17-13/h2-4,7-8H,5-6H2,1H3,(H,14,16,17)
• InChIKey: POLSMPGNFAZUBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 8-methyl-3-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]quinazolin-4-one
• 别名: 8-methyl-3-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.4074006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9268911
• LogD (pH = 7.4): 1.6469561
• Log P: 1.9340062
• 摩尔折射率: 82.2232 cm^3
• 极化性: 29.048117 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: 1.75
• LOG S: -2.79
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4