1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]urea

• ChemBase编号: 576443
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1(nc(cc1C)C)CC(NC(=O)Nc1ccc(Cn2nc(cc2C)C)cc1)C
• Canonical SMILES: O=C(NC(Cn1nc(cc1C)C)C)Nc1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C21H28N6O/c1-14-10-17(4)26(24-14)12-16(3)22-21(28)23-20-8-6-19(7-9-20)13-27-18(5)11-15(2)25-27/h6-11,16H,12-13H2,1-5H3,(H2,22,23,28)
• InChIKey: QPAZVTMKPMYKAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]urea
• IUPAC传统名: 1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}-3-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]urea
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-N'-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.632953
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5557091
• LogD (pH = 7.4): 2.5613663
• Log P: 2.5614388
• 摩尔折射率: 134.904 cm^3
• 极化性: 41.637238 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.12
• LOG S: -4.64
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6