3-[3-(ethoxymethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 369361
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: c1(c2n[nH]c3c2CCCC3)n(nc(n1)COCC)C1CS(=O)(=O)CC1
• Canonical SMILES: CCOCc1nn(c(n1)c1n[nH]c2c1CCCC2)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H23N5O3S/c1-2-24-9-14-17-16(15-12-5-3-4-6-13(12)18-19-15)21(20-14)11-7-8-25(22,23)10-11/h11H,2-10H2,1H3,(H,18,19)
• InChIKey: YZLNQMUOBOKTTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(ethoxymethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[3-(ethoxymethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 3-[1-(1,1-dioxidotetrahydro-3-thienyl)-3-(ethoxymethyl)-1H-1,2,4-triazol-5-yl]-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

Provided by Chembridge

• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.44

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.0471945
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.99631536
• LogD (pH = 7.4): 0.9963314
• Log P: 0.99633163
• 摩尔折射率: 116.4436 cm^3
• 极化性: 36.914738 Å^3
• 极化表面积: 102.76 Å^2