N-(pyridin-2-ylmethyl)-5-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 713588
• 分子式: C16H17N9O2
• 平均质量: 367.36528
• 单一同位素质量: 367.15052083
• SMILES: c1(nn2c(c1)CN(C(=O)Cn1nnnc1)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1)Cn1cnnn1
• InChI: InChI=1S/C16H17N9O2/c26-15(10-24-11-19-21-22-24)23-5-6-25-13(9-23)7-14(20-25)16(27)18-8-12-3-1-2-4-17-12/h1-4,7,11H,5-6,8-10H2,(H,18,27)
• InChIKey: ZQTPCQGYFUHUMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-2-ylmethyl)-5-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(pyridin-2-ylmethyl)-5-[2-(1,2,3,4-tetrazol-1-yl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-(pyridin-2-ylmethyl)-5-(1H-tetrazol-1-ylacetyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.901248
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5976166
• LogD (pH = 7.4): -1.5798782
• Log P: -1.5796468
• 摩尔折射率: 118.1959 cm^3
• 极化性: 35.001106 Å^3
• 极化表面积: 123.72 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: 7
• 质子供体: 1
• Log P: -2.31
• LOG S: 0.08
• 极化表面积: 123.72 Å^2
• 可自由旋转的化学键: 5