1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-{3-[(furan-2-ylmethyl)sulfanyl]propyl}urea

• ChemBase编号: 409668
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)NCCCSCc2occc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1nc(cc1C)C)NCCCSCc1ccco1
• InChI: InChI=1S/C20H24N4O2S/c1-15-13-16(2)24(23-15)18-8-6-17(7-9-18)22-20(25)21-10-4-12-27-14-19-5-3-11-26-19/h3,5-9,11,13H,4,10,12,14H2,1-2H3,(H2,21,22,25)
• InChIKey: PEFYQGYKMIDCJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-{3-[(furan-2-ylmethyl)sulfanyl]propyl}urea
• IUPAC传统名: 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-{3-[(furan-2-ylmethyl)sulfanyl]propyl}urea
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N'-{3-[(2-furylmethyl)thio]propyl}urea

理论计算性质

JChem

• Acid pKa: 14.79783
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.049793
• LogD (pH = 7.4): 3.0510907
• Log P: 3.0511074
• 摩尔折射率: 111.6413 cm^3
• 极化性: 41.985558 Å^3
• 极化表面积: 72.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.88
• LOG S: -5.32
• 极化表面积: 72.09 Å^2
• 可自由旋转的化学键: 8