7-{1-butyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}-3-methyl-3,4-dihydroquinazolin-4-one

• ChemBase编号: 488613
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(nc(nn1CCCC)CCSC)c1cc2c(c(=O)n(cn2)C)cc1
• Canonical SMILES: CCCCn1nc(nc1c1ccc2c(c1)ncn(c2=O)C)CCSC
• InChI: InChI=1S/C18H23N5OS/c1-4-5-9-23-17(20-16(21-23)8-10-25-3)13-6-7-14-15(11-13)19-12-22(2)18(14)24/h6-7,11-12H,4-5,8-10H2,1-3H3
• InChIKey: DNFYUZPNQBGLJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{1-butyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}-3-methyl-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7-{2-butyl-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl}-3-methylquinazolin-4-one
• 别名: 7-{1-butyl-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}-3-methylquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2987216
• LogD (pH = 7.4): 3.3006473
• Log P: 3.3006718
• 摩尔折射率: 126.5544 cm^3
• 极化性: 38.80711 Å^3
• 极化表面积: 63.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.16
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 7