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

• ChemBase编号: 616987
• 分子式: C13H15N5O
• 平均质量: 257.2911
• 单一同位素质量: 257.12766013
• SMILES: c1(nn2c(c1)CNCC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn2c(c1)CNCC2)NCc1ccccn1
• InChI: InChI=1S/C13H15N5O/c19-13(16-8-10-3-1-2-4-15-10)12-7-11-9-14-5-6-18(11)17-12/h1-4,7,14H,5-6,8-9H2,(H,16,19)
• InChIKey: SUFWLJSOMFVBDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.903367
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9707202
• LogD (pH = 7.4): -0.46140516
• Log P: -0.24362984
• 摩尔折射率: 81.6545 cm^3
• 极化性: 26.766504 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.65
• LOG S: 0.32
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3