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

• ChemBase编号: 467363
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: c1(c(nn(c1)CC)C)NC(=O)NCCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: CCn1nc(c(c1)NC(=O)NCCc1[nH]nc(n1)c1cccnc1)C
• InChI: InChI=1S/C16H20N8O/c1-3-24-10-13(11(2)23-24)19-16(25)18-8-6-14-20-15(22-21-14)12-5-4-7-17-9-12/h4-5,7,9-10H,3,6,8H2,1-2H3,(H2,18,19,25)(H,20,21,22)
• InChIKey: XIZFGXVVSAVZLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9851103
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.022182
• LogD (pH = 7.4): 0.93329984
• Log P: 1.0305952
• 摩尔折射率: 117.4926 cm^3
• 极化性: 35.28298 Å^3
• 极化表面积: 113.41 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: 5
• 质子供体: 3
• Log P: 1.22
• LOG S: -2.72
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 6