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

• ChemBase编号: 849816
• 分子式: C15H19N7O
• 平均质量: 313.35766
• 单一同位素质量: 313.16510826
• SMILES: n12c(nnc1C(=O)NCCCn1ncc(c1)C)nc(cc2C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2C(=O)NCCCn1ncc(c1)C
• InChI: InChI=1S/C15H19N7O/c1-10-8-17-21(9-10)6-4-5-16-14(23)13-19-20-15-18-11(2)7-12(3)22(13)15/h7-9H,4-6H2,1-3H3,(H,16,23)
• InChIKey: RSMABPREKIDQRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.22

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.2807
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.56752664
• LogD (pH = 7.4): -0.56740403
• Log P: -0.56740195
• 摩尔折射率: 101.0983 cm^3
• 极化性: 31.646605 Å^3
• 极化表面积: 90.0 Å^2