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

• ChemBase编号: 556998
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(n(ncc1)C)C(NC(=O)Nc1cc(C(C)C)ccc1)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)Nc1cccc(c1)C(C)C
• InChI: InChI=1S/C17H24N4O/c1-5-15(16-9-10-18-21(16)4)20-17(22)19-14-8-6-7-13(11-14)12(2)3/h6-12,15H,5H2,1-4H3,(H2,19,20,22)
• InChIKey: IRVXTTIKBNKGSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.509926
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3574252
• LogD (pH = 7.4): 3.357526
• Log P: 3.3575275
• 摩尔折射率: 101.0215 cm^3
• 极化性: 33.63092 Å^3
• 极化表面积: 58.95 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: 2
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.0
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5