3-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-1-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}urea

• ChemBase编号: 371569
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: c1(n(ncc1)CC1CC=CCC1)NC(=O)NCc1n(c(nc1)SC)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)Nc1ccnn1CC1CCC=CC1
• InChI: InChI=1S/C17H24N6OS/c1-22-14(11-19-17(22)25-2)10-18-16(24)21-15-8-9-20-23(15)12-13-6-4-3-5-7-13/h3-4,8-9,11,13H,5-7,10,12H2,1-2H3,(H2,18,21,24)
• InChIKey: PBAUFZYYEGLHRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-1-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}urea
• IUPAC传统名: 3-[2-(cyclohex-3-en-1-ylmethyl)pyrazol-3-yl]-1-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}urea
• 别名: N-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-N'-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.312355
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3379989
• LogD (pH = 7.4): 2.4313855
• Log P: 2.432747
• 摩尔折射率: 114.0865 cm^3
• 极化性: 38.08284 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -4.02
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6