5,7-dimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 618642
• 分子式: C15H19N7O
• 平均质量: 313.35766
• 单一同位素质量: 313.16510826
• SMILES: c12n(nc(c1)C(=O)NCc1n(cnn1)CCC)c(cc(n2)C)C
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C15H19N7O/c1-4-5-21-9-17-19-14(21)8-16-15(23)12-7-13-18-10(2)6-11(3)22(13)20-12/h6-7,9H,4-5,8H2,1-3H3,(H,16,23)
• InChIKey: GZDXBXCYALNJLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 5,7-dimethyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 5,7-dimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.741308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2656723
• LogD (pH = 7.4): 0.26579338
• Log P: 0.2657951
• 摩尔折射率: 98.3978 cm^3
• 极化性: 31.621834 Å^3
• 极化表面积: 90.0 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: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.01
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 5