3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]urea

• ChemBase编号: 659831
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)(C)C)NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C20H27N7O/c1-20(2,3)17-12-18(26(4)25-17)24-19(28)23-16(15-8-6-5-7-9-15)10-11-27-14-21-13-22-27/h5-9,12-14,16H,10-11H2,1-4H3,(H2,23,24,28)
• InChIKey: XTYMBVUZWZHVOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]urea
• IUPAC传统名: 3-(5-tert-butyl-2-methylpyrazol-3-yl)-1-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]urea
• 别名: N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-N'-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.304012
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.93588
• LogD (pH = 7.4): 2.9363985
• Log P: 2.9364057
• 摩尔折射率: 132.2597 cm^3
• 极化性: 41.001606 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: 2.64
• LOG S: -4.24
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7