1-[(1-benzyl-1H-pyrazol-4-yl)methyl]-3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 678497
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1c(nn(c1CC)C)NC(=O)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C17H21N7O/c1-3-15-20-16(22-23(15)2)21-17(25)18-9-14-10-19-24(12-14)11-13-7-5-4-6-8-13/h4-8,10,12H,3,9,11H2,1-2H3,(H2,18,21,22,25)
• InChIKey: PTXRZMSCEQKGBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.682661
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2215517
• LogD (pH = 7.4): 2.2215977
• Log P: 2.22162
• 摩尔折射率: 119.7141 cm^3
• 极化性: 35.413795 Å^3
• 极化表面积: 89.66 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: 4
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.53
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6