N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-(1H-1,2,4-triazol-1-yl)benzamide

• ChemBase编号: 665023
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1c(n2ncnc2)cccc1
• Canonical SMILES: O=C(c1ccccc1n1cncn1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H17N7O/c24-16(14-3-1-2-4-15(14)23-11-18-10-20-23)19-8-12-7-13-9-17-5-6-22(13)21-12/h1-4,7,10-11,17H,5-6,8-9H2,(H,19,24)
• InChIKey: OHROPZGIJUAWGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-(1H-1,2,4-triazol-1-yl)benzamide
• IUPAC传统名: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-(1,2,4-triazol-1-yl)benzamide
• 别名: N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-2-(1H-1,2,4-triazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.827719
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1075299
• LogD (pH = 7.4): -0.43911108
• Log P: -0.012508884
• 摩尔折射率: 101.7192 cm^3
• 极化性: 33.84937 Å^3
• 极化表面积: 89.66 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: -0.85
• LOG S: -2.14
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 4