N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 764876
• 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(c2nc[nH]n2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1n[nH]cn1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H17N7O/c24-16(14-4-2-1-3-13(14)15-19-10-20-21-15)18-8-11-7-12-9-17-5-6-23(12)22-11/h1-4,7,10,17H,5-6,8-9H2,(H,18,24)(H,19,20,21)
• InChIKey: VKRYXHWDFFGTCK-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-3-yl)benzamide
• IUPAC传统名: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-2-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.855099
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6726618
• LogD (pH = 7.4): -0.011912711
• Log P: 0.2192202
• 摩尔折射率: 112.456 cm^3
• 极化性: 33.855644 Å^3
• 极化表面积: 100.52 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: 3
• Log P: -1.02
• LOG S: -2.0
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 4