5-[1-(1,1-dioxo-1λ6-thiolan-3-yl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase编号: 585371
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: c1(n(nc(n1)CCOC)C1CS(=O)(=O)CC1)c1n(cc(c1)C#N)C
• Canonical SMILES: COCCc1nn(c(n1)c1cc(cn1C)C#N)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H19N5O3S/c1-19-9-11(8-16)7-13(19)15-17-14(3-5-23-2)18-20(15)12-4-6-24(21,22)10-12/h7,9,12H,3-6,10H2,1-2H3
• InChIKey: NPWKDZGFLBGQGL-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-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-[2-(1,1-dioxo-1λ^6-thiolan-3-yl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1-methylpyrrole-3-carbonitrile
• 别名: 5-[1-(1,1-dioxidotetrahydro-3-thienyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-1-methyl-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.03243558
• LogD (pH = 7.4): 0.032457676
• Log P: 0.032457955
• 摩尔折射率: 110.8199 cm^3
• 极化性: 34.83642 Å^3
• 极化表面积: 102.8 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: -1.03
• LOG S: -2.44
• 极化表面积: 102.8 Å^2
• 可自由旋转的化学键: 5