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

• ChemBase编号: 504841
• 分子式: C13H16N10O
• 平均质量: 328.33254
• 单一同位素质量: 328.15085518
• SMILES: c1(nc([nH]n1)CNC(=O)Nc1nnn(c1)C(C)C)c1nccnc1
• Canonical SMILES: O=C(Nc1nnn(c1)C(C)C)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C13H16N10O/c1-8(2)23-7-11(20-22-23)18-13(24)16-6-10-17-12(21-19-10)9-5-14-3-4-15-9/h3-5,7-8H,6H2,1-2H3,(H2,16,18,24)(H,17,19,21)
• InChIKey: MGJNVGPOKNYCCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.24484
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.32518426
• LogD (pH = 7.4): 0.26964575
• Log P: 0.32594362
• 摩尔折射率: 108.7621 cm^3
• 极化性: 31.844795 Å^3
• 极化表面积: 139.19 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: 7
• 质子供体: 3
• Log P: -0.65
• LOG S: -2.35
• 极化表面积: 139.19 Å^2
• 可自由旋转的化学键: 5