6-[(diethylamino)methyl]-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 435305
• 分子式: C18H26N8O
• 平均质量: 370.45204
• 单一同位素质量: 370.22295749
• SMILES: c12c(C(=O)NC(c3ncnn3CC)C)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC(c1ncnn1CC)C)CC
• InChI: InChI=1S/C18H26N8O/c1-5-24(6-2)10-14-8-19-17-15(9-21-26(17)11-14)18(27)23-13(4)16-20-12-22-25(16)7-3/h8-9,11-13H,5-7,10H2,1-4H3,(H,23,27)
• InChIKey: ZXAVMMDNLKRTGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.732257
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9779142
• LogD (pH = 7.4): -0.21746947
• Log P: 0.84685385
• 摩尔折射率: 127.0482 cm^3
• 极化性: 38.79094 Å^3
• 极化表面积: 93.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.85
• 极化表面积: 93.24 Å^2
• 可自由旋转的化学键: 8