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

• ChemBase编号: 385429
• 分子式: C14H17N7O
• 平均质量: 299.33108
• 单一同位素质量: 299.1494582
• SMILES: n1c(nn2c1nccc2)C(=O)NCc1cc(n[nH]1)C(C)(C)C
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C14H17N7O/c1-14(2,3)10-7-9(18-19-10)8-16-12(22)11-17-13-15-5-4-6-21(13)20-11/h4-7H,8H2,1-3H3,(H,16,22)(H,18,19)
• InChIKey: JQQCJWIWFXCONS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.7870655
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9859972
• LogD (pH = 7.4): 1.9865518
• Log P: 1.9865605
• 摩尔折射率: 93.7123 cm^3
• 极化性: 29.946995 Å^3
• 极化表面积: 100.86 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: 2
• Log P: 0.57
• LOG S: -1.87
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 4