3-[3-methyl-1-(2-methylpropyl)-1H-pyrazol-5-yl]-1-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}urea

• ChemBase编号: 488339
• 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)CC(C)C)NC(=O)NCc1n(cnn1)CCc1ccccc1
• Canonical SMILES: CC(Cn1nc(cc1NC(=O)NCc1nncn1CCc1ccccc1)C)C
• InChI: InChI=1S/C20H27N7O/c1-15(2)13-27-18(11-16(3)25-27)23-20(28)21-12-19-24-22-14-26(19)10-9-17-7-5-4-6-8-17/h4-8,11,14-15H,9-10,12-13H2,1-3H3,(H2,21,23,28)
• InChIKey: KGPDBXSMAZPJJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.295651
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9487824
• LogD (pH = 7.4): 1.9494306
• Log P: 1.9494394
• 摩尔折射率: 122.3617 cm^3
• 极化性: 40.857082 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.64
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 8