3-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-1-(3-hydroxy-3-phenylpropyl)-1-methylurea

• ChemBase编号: 756696
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)N(CCC(c1ccccc1)O)C
• Canonical SMILES: CCCn1nc(c(c1C)NC(=O)N(CCC(c1ccccc1)O)C)C
• InChI: InChI=1S/C19H28N4O2/c1-5-12-23-15(3)18(14(2)21-23)20-19(25)22(4)13-11-17(24)16-9-7-6-8-10-16/h6-10,17,24H,5,11-13H2,1-4H3,(H,20,25)
• InChIKey: FJOPTWQRGFTRGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-1-(3-hydroxy-3-phenylpropyl)-1-methylurea
• IUPAC传统名: 3-(3,5-dimethyl-1-propylpyrazol-4-yl)-1-(3-hydroxy-3-phenylpropyl)-1-methylurea
• 别名: N'-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-N-(3-hydroxy-3-phenylpropyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.323413
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1162982
• LogD (pH = 7.4): 2.1169248
• Log P: 2.1169827
• 摩尔折射率: 112.7488 cm^3
• 极化性: 37.855976 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.0
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7