N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 613877
• 分子式: C17H15N7O
• 平均质量: 333.3473
• 单一同位素质量: 333.13380814
• SMILES: c1(nc2n(n1)cccn2)C(=O)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: O=C(c1nc2n(n1)cccn2)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C17H15N7O/c25-16(15-21-17-18-8-4-11-24(17)22-15)20-14(12-23-10-5-9-19-23)13-6-2-1-3-7-13/h1-11,14H,12H2,(H,20,25)
• InChIKey: RBKOCBBWBVVFSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.8912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0255537
• LogD (pH = 7.4): 2.0256815
• Log P: 2.0256844
• 摩尔折射率: 114.5161 cm^3
• 极化性: 34.06476 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: 1.13
• LOG S: -2.6
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 5