3-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-1-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]urea

• ChemBase编号: 819183
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)NC(c1ncnn1CCC)C
• Canonical SMILES: CCCn1ncnc1C(NC(=O)Nc1cc(nn1Cc1cccc(c1)C)C)C
• InChI: InChI=1S/C20H27N7O/c1-5-9-26-19(21-13-22-26)16(4)23-20(28)24-18-11-15(3)25-27(18)12-17-8-6-7-14(2)10-17/h6-8,10-11,13,16H,5,9,12H2,1-4H3,(H2,23,24,28)
• InChIKey: LYHBMXMMIJUZBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-1-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]urea
• IUPAC传统名: 3-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}-1-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]urea
• 别名: N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-N'-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.251569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9740489
• LogD (pH = 7.4): 2.9745698
• Log P: 2.974577
• 摩尔折射率: 132.68 cm^3
• 极化性: 40.84641 Å^3
• 极化表面积: 89.66 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: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.54
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7