3-[1-(propan-2-yl)-1H-1,2,3-triazol-4-yl]-1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}urea

• ChemBase编号: 627101
• 分子式: C13H16N8O
• 平均质量: 300.31914
• 单一同位素质量: 300.14470717
• SMILES: n1nc(cn1C(C)C)NC(=O)NCc1c2n(nc1)cccn2
• Canonical SMILES: O=C(Nc1nnn(c1)C(C)C)NCc1cnn2c1nccc2
• InChI: InChI=1S/C13H16N8O/c1-9(2)21-8-11(18-19-21)17-13(22)15-6-10-7-16-20-5-3-4-14-12(10)20/h3-5,7-9H,6H2,1-2H3,(H2,15,17,22)
• InChIKey: XHFXNSWUNWJRML-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-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}urea
• IUPAC传统名: 3-(1-isopropyl-1,2,3-triazol-4-yl)-1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}urea
• 别名: N-(1-isopropyl-1H-1,2,3-triazol-4-yl)-N'-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 10.913454
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.920091
• LogD (pH = 7.4): 0.91998464
• Log P: 0.92011136
• 摩尔折射率: 103.5639 cm^3
• 极化性: 29.454601 Å^3
• 极化表面积: 102.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.75
• LOG S: -2.06
• 极化表面积: 102.03 Å^2
• 可自由旋转的化学键: 4