3-[3-ethyl-5-(3-methyl-4-oxo-3,4-dihydroquinazolin-7-yl)-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 572448
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: n1(c(nc(n1)CC)c1cc2c(c(=O)n(cn2)C)cc1)C1CS(=O)(=O)CC1
• Canonical SMILES: CCc1nn(c(n1)c1ccc2c(c1)ncn(c2=O)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H19N5O3S/c1-3-15-19-16(22(20-15)12-6-7-26(24,25)9-12)11-4-5-13-14(8-11)18-10-21(2)17(13)23/h4-5,8,10,12H,3,6-7,9H2,1-2H3
• InChIKey: RNFLMKXRJPCSCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-ethyl-5-(3-methyl-4-oxo-3,4-dihydroquinazolin-7-yl)-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[3-ethyl-5-(3-methyl-4-oxoquinazolin-7-yl)-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 7-[1-(1,1-dioxidotetrahydro-3-thienyl)-3-ethyl-1H-1,2,4-triazol-5-yl]-3-methylquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5585197
• LogD (pH = 7.4): 0.5604404
• Log P: 0.560465
• 摩尔折射率: 120.7775 cm^3
• 极化性: 37.486824 Å^3
• 极化表面积: 97.52 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: 6
• 质子供体: 0
• Log P: -0.28
• LOG S: -2.99
• 极化表面积: 99.74 Å^2
• 可自由旋转的化学键: 3