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

• ChemBase编号: 356884
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1(n(nc(c1)C)C(C)C)NC(=O)NCc1ncc(nc1)C
• Canonical SMILES: O=C(Nc1cc(nn1C(C)C)C)NCc1ncc(nc1)C
• InChI: InChI=1S/C14H20N6O/c1-9(2)20-13(5-10(3)19-20)18-14(21)17-8-12-7-15-11(4)6-16-12/h5-7,9H,8H2,1-4H3,(H2,17,18,21)
• InChIKey: ZMBVFPSJCHGJKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.281671
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.02443585
• LogD (pH = 7.4): 0.024954094
• Log P: 0.024961252
• 摩尔折射率: 90.7781 cm^3
• 极化性: 29.949764 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: 0.81
• LOG S: -2.0
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4