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

• ChemBase编号: 406707
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: c1(c(nn(c1C)CCc1n(nc(n1)C)C1CS(=O)(=O)CC1)C)C(=O)C
• Canonical SMILES: Cc1nc(n(n1)C1CCS(=O)(=O)C1)CCn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C16H23N5O3S/c1-10-16(12(3)22)11(2)20(18-10)7-5-15-17-13(4)19-21(15)14-6-8-25(23,24)9-14/h14H,5-9H2,1-4H3
• InChIKey: MZTYEBCTUWDTFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-methyl-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{5-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)ethyl]-3-methyl-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• 别名: 1-(1-{2-[1-(1,1-dioxidotetrahydro-3-thienyl)-3-methyl-1H-1,2,4-triazol-5-yl]ethyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.32715
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.71549565
• LogD (pH = 7.4): -0.71443915
• Log P: -0.7144257
• 摩尔折射率: 116.9973 cm^3
• 极化性: 36.12021 Å^3
• 极化表面积: 99.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.42
• LOG S: -2.82
• 极化表面积: 99.74 Å^2
• 可自由旋转的化学键: 5