3-[3-methyl-1-(2-methylpropyl)-1H-pyrazol-5-yl]-1-(oxan-4-yl)urea

• ChemBase编号: 644092
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: c1(n(nc(c1)C)CC(C)C)NC(=O)NC1CCOCC1
• Canonical SMILES: CC(Cn1nc(cc1NC(=O)NC1CCOCC1)C)C
• InChI: InChI=1S/C14H24N4O2/c1-10(2)9-18-13(8-11(3)17-18)16-14(19)15-12-4-6-20-7-5-12/h8,10,12H,4-7,9H2,1-3H3,(H2,15,16,19)
• InChIKey: RFMGNRYIQFMPDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-methyl-1-(2-methylpropyl)-1H-pyrazol-5-yl]-1-(oxan-4-yl)urea
• IUPAC传统名: 3-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-1-(oxan-4-yl)urea
• 别名: N-(1-isobutyl-3-methyl-1H-pyrazol-5-yl)-N'-(tetrahydro-2H-pyran-4-yl)urea

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.312137
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9545578
• LogD (pH = 7.4): 0.9550899
• Log P: 0.9550972
• 摩尔折射率: 89.4623 cm^3
• 极化性: 29.556736 Å^3
• 极化表面积: 68.18 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.75
• 极化表面积: 68.18 Å^2