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

• ChemBase编号: 487319
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(n2c(nn1)nc(cc2C)C)C(=O)N(Cc1cc(n[nH]1)c1ccccc1)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2C(=O)N(Cc1[nH]nc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H19N7O/c1-12-9-13(2)26-17(23-24-19(26)20-12)18(27)25(3)11-15-10-16(22-21-15)14-7-5-4-6-8-14/h4-10H,11H2,1-3H3,(H,21,22)
• InChIKey: POBIJCFGSJZZIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.11451
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.83491594
• LogD (pH = 7.4): 0.83504426
• Log P: 0.835046
• 摩尔折射率: 106.0377 cm^3
• 极化性: 38.931538 Å^3
• 极化表面积: 92.07 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: 1
• Log P: 1.67
• LOG S: -3.26
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 4