3-{ethyl[(1-phenyl-1H-pyrazol-5-yl)methyl]amino}-1λ6-thiolane-1,1-dione

• ChemBase编号: 369394
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: S1(=O)(=O)CC(N(Cc2n(ncc2)c2ccccc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1ccnn1c1ccccc1
• InChI: InChI=1S/C16H21N3O2S/c1-2-18(16-9-11-22(20,21)13-16)12-15-8-10-17-19(15)14-6-4-3-5-7-14/h3-8,10,16H,2,9,11-13H2,1H3
• InChIKey: CUYKUJGSNDLAMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{ethyl[(1-phenyl-1H-pyrazol-5-yl)methyl]amino}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{ethyl[(2-phenylpyrazol-3-yl)methyl]amino}-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl)ethyl[(1-phenyl-1H-pyrazol-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.35406193
• LogD (pH = 7.4): 1.0357304
• Log P: 1.0573537
• 摩尔折射率: 88.1395 cm^3
• 极化性: 35.26178 Å^3
• 极化表面积: 55.2 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: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -1.74
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5