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

• ChemBase编号: 349073
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: n1[nH]c2c(c1CNC(=O)Nc1ccc(cc1)C)CCC2
• Canonical SMILES: O=C(Nc1ccc(cc1)C)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C15H18N4O/c1-10-5-7-11(8-6-10)17-15(20)16-9-14-12-3-2-4-13(12)18-19-14/h5-8H,2-4,9H2,1H3,(H,18,19)(H2,16,17,20)
• InChIKey: DHOVSHCWPFJQJI-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-(4-methylphenyl)urea
• IUPAC传统名: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(4-methylphenyl)urea
• 别名: N-(4-methylphenyl)-N'-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.910362
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.496304
• LogD (pH = 7.4): 2.4964147
• Log P: 2.4964163
• 摩尔折射率: 80.2261 cm^3
• 极化性: 29.1465 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.57
• LOG S: -3.37
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3