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

• ChemBase编号: 479807
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1ccc(n2cnnc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H17N7O/c24-16(12-1-3-14(4-2-12)22-10-19-20-11-22)18-8-13-7-15-9-17-5-6-23(15)21-13/h1-4,7,10-11,17H,5-6,8-9H2,(H,18,24)
• InChIKey: JZEMUDDFWIWVJS-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}-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: -0.85
• LOG S: -2.14

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.229626
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7041554
• LogD (pH = 7.4): -1.0356976
• Log P: -0.6090949
• 摩尔折射率: 112.348 cm^3
• 极化性: 33.85543 Å^3
• 极化表面积: 89.66 Å^2