3-{5-[(5-methyl-1H-pyrazol-1-yl)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 476879
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: c1(n(nc(n1)C1CCOCC1)C1CS(=O)(=O)CC1)Cn1nccc1C
• Canonical SMILES: Cc1ccnn1Cc1nc(nn1C1CCS(=O)(=O)C1)C1CCOCC1
• InChI: InChI=1S/C16H23N5O3S/c1-12-2-6-17-20(12)10-15-18-16(13-3-7-24-8-4-13)19-21(15)14-5-9-25(22,23)11-14/h2,6,13-14H,3-5,7-11H2,1H3
• InChIKey: SOUFJCKTVORPQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(5-methyl-1H-pyrazol-1-yl)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{5-[(5-methylpyrazol-1-yl)methyl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• 别名: 1-(1,1-dioxidotetrahydro-3-thienyl)-5-[(5-methyl-1H-pyrazol-1-yl)methyl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.27351165
• LogD (pH = 7.4): -0.27309892
• Log P: -0.27309364
• 摩尔折射率: 116.0543 cm^3
• 极化性: 36.17923 Å^3
• 极化表面积: 91.9 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: 6
• 质子供体: 0
• Log P: -0.76
• LOG S: -2.52
• 极化表面积: 91.9 Å^2
• 可自由旋转的化学键: 4