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

• ChemBase编号: 756890
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)NCCCn2c(ncc2)C(C)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1nc(cc1C)C)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C21H28N6O/c1-15(2)20-22-11-13-26(20)12-5-10-23-21(28)24-18-6-8-19(9-7-18)27-17(4)14-16(3)25-27/h6-9,11,13-15H,5,10,12H2,1-4H3,(H2,23,24,28)
• InChIKey: JLTLNOBJOFJOFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.797516
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8785217
• LogD (pH = 7.4): 2.6931229
• Log P: 2.8513103
• 摩尔折射率: 113.0453 cm^3
• 极化性: 42.479427 Å^3
• 极化表面积: 76.77 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: 2.98
• LOG S: -4.52
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 7