3-({[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}amino)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 750783
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: S1(=O)(=O)C=CC(C1)NCc1cn(nc1)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)n1ncc(c1)CNC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C18H23N3O2S/c1-2-3-4-15-5-7-18(8-6-15)21-13-16(12-20-21)11-19-17-9-10-24(22,23)14-17/h5-10,12-13,17,19H,2-4,11,14H2,1H3
• InChIKey: BCLIGPUZAFMSOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-({[1-(4-butylphenyl)pyrazol-4-yl]methyl}amino)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: N-{[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}-2,3-dihydrothiophen-3-amine 1,1-dioxide

理论计算性质

JChem

• Acid pKa: 14.861326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2897726
• LogD (pH = 7.4): 2.4727862
• Log P: 2.5607889
• 摩尔折射率: 96.973 cm^3
• 极化性: 38.625694 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.83
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 7