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

• ChemBase编号: 633363
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: n1(nc(cc1C)C)CC(NC(=O)Nc1ccc(SCc2occc2)cc1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)Nc1ccc(cc1)SCc1ccco1
• InChI: InChI=1S/C20H24N4O2S/c1-14-11-16(3)24(23-14)12-15(2)21-20(25)22-17-6-8-19(9-7-17)27-13-18-5-4-10-26-18/h4-11,15H,12-13H2,1-3H3,(H2,21,22,25)
• InChIKey: JZBWBPDAXRCEQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5621605
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.228464
• LogD (pH = 7.4): 3.2313879
• Log P: 3.2314255
• 摩尔折射率: 121.6124 cm^3
• 极化性: 41.2962 Å^3
• 极化表面积: 72.09 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: 3
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.8
• 极化表面积: 72.09 Å^2
• 可自由旋转的化学键: 7