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

• ChemBase编号: 638079
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)Nc1ccc(Cn2nc(cc2C)C)cc1
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)Nc1ccc(cc1)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C21H28N6O/c1-6-26-17(5)20(16(4)25-26)12-22-21(28)23-19-9-7-18(8-10-19)13-27-15(3)11-14(2)24-27/h7-11H,6,12-13H2,1-5H3,(H2,22,23,28)
• InChIKey: MCULCDJGNIMDAV-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-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea
• 别名: N-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-N'-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.632217
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.419712
• LogD (pH = 7.4): 2.4243643
• Log P: 2.424424
• 摩尔折射率: 135.7574 cm^3
• 极化性: 41.553864 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: 2.77
• LOG S: -4.34
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6