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

• ChemBase编号: 828622
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: S1(=O)(=O)CC(N(Cc2cc(n3nc(cc3C)C)ccc2)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C17H23N3O2S/c1-13-9-14(2)20(18-13)16-6-4-5-15(10-16)11-19(3)17-7-8-23(21,22)12-17/h4-6,9-10,17H,7-8,11-12H2,1-3H3
• InChIKey: BFXOCIILPMBDJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-({[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-methyltetrahydrothiophen-3-amine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.38106638
• LogD (pH = 7.4): 0.9711804
• Log P: 1.1114762
• 摩尔折射率: 93.2546 cm^3
• 极化性: 36.94396 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.12
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4