5-[1-(1,1-dioxo-1λ6-thiolan-3-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 698546
• 分子式: C16H15N5O4S
• 平均质量: 373.3864
• 单一同位素质量: 373.08447499
• SMILES: c1(n(nc(n1)c1ccccc1)C1CS(=O)(=O)CC1)c1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1c1nc(nn1C1CCS(=O)(=O)C1)c1ccccc1
• InChI: InChI=1S/C16H15N5O4S/c22-15-12(8-17-16(23)19-15)14-18-13(10-4-2-1-3-5-10)20-21(14)11-6-7-26(24,25)9-11/h1-5,8,11H,6-7,9H2,(H2,17,19,22,23)
• InChIKey: PRHRNOQVZBAOJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1,1-dioxo-1λ^6-thiolan-3-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[2-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-phenyl-1,2,4-triazol-3-yl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[1-(1,1-dioxidotetrahydro-3-thienyl)-3-phenyl-1H-1,2,4-triazol-5-yl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.527981
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.49639234
• LogD (pH = 7.4): 0.49323836
• Log P: 0.496433
• 摩尔折射率: 113.9382 cm^3
• 极化性: 36.31608 Å^3
• 极化表面积: 123.05 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: 2
• Log P: 0.11
• LOG S: -3.33
• 极化表面积: 130.57 Å^2
• 可自由旋转的化学键: 3