1-[2-(propan-2-ylsulfanyl)phenyl]-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea

• ChemBase编号: 339275
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: C1(CC1)(Cn1nccc1)CNC(=O)Nc1c(SC(C)C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1SC(C)C)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C18H24N4OS/c1-14(2)24-16-7-4-3-6-15(16)21-17(23)19-12-18(8-9-18)13-22-11-5-10-20-22/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H2,19,21,23)
• InChIKey: UXUJITFOGDKHCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(propan-2-ylsulfanyl)phenyl]-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
• IUPAC传统名: 1-[2-(isopropylsulfanyl)phenyl]-3-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
• 别名: N-[2-(isopropylthio)phenyl]-N'-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 12.572563
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0924864
• LogD (pH = 7.4): 3.0926163
• Log P: 3.0926208
• 摩尔折射率: 111.334 cm^3
• 极化性: 37.953575 Å^3
• 极化表面积: 58.95 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: 2
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.16
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7