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

• ChemBase编号: 728911
• 分子式: C15H19N9O
• 平均质量: 341.37106
• 单一同位素质量: 341.17125627
• SMILES: c1(c(c(nn1C)C)CC)NC(=O)NCc1nc(n[nH]1)c1nccnc1
• Canonical SMILES: CCc1c(C)nn(c1NC(=O)NCc1[nH]nc(n1)c1cnccn1)C
• InChI: InChI=1S/C15H19N9O/c1-4-10-9(2)23-24(3)14(10)20-15(25)18-8-12-19-13(22-21-12)11-7-16-5-6-17-11/h5-7H,4,8H2,1-3H3,(H2,18,20,25)(H,19,21,22)
• InChIKey: VQCVWLHJUSFPRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.245784
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.5371515
• LogD (pH = 7.4): 0.48222485
• Log P: 0.53839904
• 摩尔折射率: 114.4112 cm^3
• 极化性: 34.356705 Å^3
• 极化表面积: 126.3 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: 6
• 质子供体: 3
• Log P: 1.15
• LOG S: -2.67
• 极化表面积: 126.3 Å^2
• 可自由旋转的化学键: 5