3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-[2-(propylsulfanyl)phenyl]urea

• ChemBase编号: 614258
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: n1[nH]c2c(c1CNC(=O)Nc1c(SCCC)cccc1)CCC2
• Canonical SMILES: CCCSc1ccccc1NC(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H22N4OS/c1-2-10-23-16-9-4-3-7-14(16)19-17(22)18-11-15-12-6-5-8-13(12)20-21-15/h3-4,7,9H,2,5-6,8,10-11H2,1H3,(H,20,21)(H2,18,19,22)
• InChIKey: CMEXWLSBHVNOBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-[2-(propylsulfanyl)phenyl]urea
• IUPAC传统名: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-[2-(propylsulfanyl)phenyl]urea
• 别名: N-[2-(propylthio)phenyl]-N'-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 12.549709
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.386652
• LogD (pH = 7.4): 3.38676
• Log P: 3.3867645
• 摩尔折射率: 97.2656 cm^3
• 极化性: 35.952316 Å^3
• 极化表面积: 69.81 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: 2
• 质子供体: 3
• Log P: 3.43
• LOG S: -4.54
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6