1-ethyl-3-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-1-[2-(1H-pyrazol-1-yl)ethyl]urea

• ChemBase编号: 865399
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)Nc1cc(nn1Cc1cccc(c1)C)C)CCn1cccn1
• InChI: InChI=1S/C20H26N6O/c1-4-24(11-12-25-10-6-9-21-25)20(27)22-19-14-17(3)23-26(19)15-18-8-5-7-16(2)13-18/h5-10,13-14H,4,11-12,15H2,1-3H3,(H,22,27)
• InChIKey: PLUOKVGQWMSZSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-1-[2-(1H-pyrazol-1-yl)ethyl]urea
• IUPAC传统名: 1-ethyl-3-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}-1-[2-(pyrazol-1-yl)ethyl]urea
• 别名: N-ethyl-N'-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.192934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.796948
• LogD (pH = 7.4): 2.797559
• Log P: 2.7975674
• 摩尔折射率: 129.5341 cm^3
• 极化性: 39.96082 Å^3
• 极化表面积: 67.98 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: 1
• Log P: 2.92
• LOG S: -4.37
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7