(furan-3-ylmethyl)(methyl){[5-(1H-1,2,4-triazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine

• ChemBase编号: 469354
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: c12n(nc(c1)CN(Cc1cocc1)C)CCN(C(=O)c1ncn[nH]1)C2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)C(=O)c1ncn[nH]1)Cc1cocc1
• InChI: InChI=1S/C16H19N7O2/c1-21(7-12-2-5-25-10-12)8-13-6-14-9-22(3-4-23(14)20-13)16(24)15-17-11-18-19-15/h2,5-6,10-11H,3-4,7-9H2,1H3,(H,17,18,19)
• InChIKey: OGWTUACXPHRQGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-3-ylmethyl)(methyl){[5-(1H-1,2,4-triazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine
• IUPAC传统名: (furan-3-ylmethyl)(methyl){[5-(2H-1,2,4-triazole-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine
• 别名: (3-furylmethyl)methyl{[5-(1H-1,2,4-triazol-5-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 6.594908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9701265
• LogD (pH = 7.4): -1.0932704
• Log P: -0.70340544
• 摩尔折射率: 103.8395 cm^3
• 极化性: 33.874825 Å^3
• 极化表面积: 96.08 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: 6
• 质子供体: 1
• Log P: -1.24
• LOG S: -1.94
• 极化表面积: 96.08 Å^2
• 可自由旋转的化学键: 5