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

• ChemBase编号: 513333
• 分子式: C17H21N3O2S2
• 平均质量: 363.49754
• 单一同位素质量: 363.10751893
• SMILES: n1(nc(nc1CSCC1CC1)c1ccccc1)C1CS(=O)(=O)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)n1nc(nc1CSCC1CC1)c1ccccc1
• InChI: InChI=1S/C17H21N3O2S2/c21-24(22)9-8-15(12-24)20-16(11-23-10-13-6-7-13)18-17(19-20)14-4-2-1-3-5-14/h1-5,13,15H,6-12H2
• InChIKey: RYXOKRWSIZOXNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[(cyclopropylmethyl)sulfanyl]methyl}-3-phenyl-1H-1,2,4-triazol-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-(5-{[(cyclopropylmethyl)sulfanyl]methyl}-3-phenyl-1,2,4-triazol-1-yl)-1λ^6-thiolane-1,1-dione
• 别名: 5-{[(cyclopropylmethyl)thio]methyl}-1-(1,1-dioxidotetrahydro-3-thienyl)-3-phenyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.272967
• LogD (pH = 7.4): 2.2729733
• Log P: 2.2729733
• 摩尔折射率: 119.0097 cm^3
• 极化性: 38.881207 Å^3
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.78
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 6