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

• ChemBase编号: 849520
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(n(nc(c1)C)CC(C)C)NC(=O)NCc1oc(cc1)C
• Canonical SMILES: CC(Cn1nc(cc1NC(=O)NCc1ccc(o1)C)C)C
• InChI: InChI=1S/C15H22N4O2/c1-10(2)9-19-14(7-11(3)18-19)17-15(20)16-8-13-6-5-12(4)21-13/h5-7,10H,8-9H2,1-4H3,(H2,16,17,20)
• InChIKey: FOWDRASGSRPELY-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-[(5-methylfuran-2-yl)methyl]urea
• IUPAC传统名: 3-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-1-[(5-methylfuran-2-yl)methyl]urea
• 别名: N-(1-isobutyl-3-methyl-1H-pyrazol-5-yl)-N'-[(5-methyl-2-furyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.299341
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.977653
• LogD (pH = 7.4): 1.9781849
• Log P: 1.9781922
• 摩尔折射率: 93.14 cm^3
• 极化性: 30.445402 Å^3
• 极化表面积: 72.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -3.88
• 极化表面积: 72.09 Å^2
• 可自由旋转的化学键: 5