3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-[(5-methylpyrazin-2-yl)methyl]urea

• ChemBase编号: 330861
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c1(n(ncc1)C1CCCC1)NC(=O)NCc1ncc(nc1)C
• Canonical SMILES: O=C(Nc1ccnn1C1CCCC1)NCc1cnc(cn1)C
• InChI: InChI=1S/C15H20N6O/c1-11-8-17-12(9-16-11)10-18-15(22)20-14-6-7-19-21(14)13-4-2-3-5-13/h6-9,13H,2-5,10H2,1H3,(H2,18,20,22)
• InChIKey: RTGYWPPUBUQWKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-[(5-methylpyrazin-2-yl)methyl]urea
• IUPAC传统名: 3-(2-cyclopentylpyrazol-3-yl)-1-[(5-methylpyrazin-2-yl)methyl]urea
• 别名: N-(1-cyclopentyl-1H-pyrazol-5-yl)-N'-[(5-methylpyrazin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.288315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.47483245
• LogD (pH = 7.4): 0.47490847
• Log P: 0.47490996
• 摩尔折射率: 93.4324 cm^3
• 极化性: 31.143383 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.21
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4