5,7-dimethyl-N-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 742125
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c12nc(nn1c(cc(n2)C)C)C(=O)Nc1n(ncc1C)C(CC)CC
• Canonical SMILES: CCC(n1ncc(c1NC(=O)c1nn2c(n1)nc(cc2C)C)C)CC
• InChI: InChI=1S/C17H23N7O/c1-6-13(7-2)24-15(10(3)9-18-24)21-16(25)14-20-17-19-11(4)8-12(5)23(17)22-14/h8-9,13H,6-7H2,1-5H3,(H,21,25)
• InChIKey: NRYAZOICYXJANS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.87158
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.069565
• LogD (pH = 7.4): 3.0694783
• Log P: 3.0696204
• 摩尔折射率: 119.9538 cm^3
• 极化性: 35.402653 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: 2.21
• LOG S: -3.58
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 5