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

• ChemBase编号: 565345
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(nc(n(n1)C)CC)NC(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CCc1nc(nn1C)NC(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C17H21N7O/c1-4-15-19-16(21-23(15)3)20-17(25)22(2)12-13-7-5-8-14(11-13)24-10-6-9-18-24/h5-11H,4,12H2,1-3H3,(H,20,21,25)
• InChIKey: WMPNPHUUBPZYNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.648362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3787236
• LogD (pH = 7.4): 2.3787575
• Log P: 2.3787813
• 摩尔折射率: 109.4565 cm^3
• 极化性: 36.155025 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.5
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5