2-[2-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyridin-3-ol

• ChemBase编号: 722495
• 分子式: C18H21N7O3
• 平均质量: 383.40444
• 单一同位素质量: 383.17058757
• SMILES: c12n(nc(c1)CN(Cc1nc(on1)C)C)CCN(C(=O)c1ncccc1O)C2
• Canonical SMILES: CN(Cc1noc(n1)C)Cc1nn2c(c1)CN(CC2)C(=O)c1ncccc1O
• InChI: InChI=1S/C18H21N7O3/c1-12-20-16(22-28-12)11-23(2)9-13-8-14-10-24(6-7-25(14)21-13)18(27)17-15(26)4-3-5-19-17/h3-5,8,26H,6-7,9-11H2,1-2H3
• InChIKey: XIEPXEXGKSKUHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyridin-3-ol
• IUPAC传统名: 2-[2-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl]pyridin-3-ol
• 别名: 2-{[2-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]carbonyl}-3-pyridinol

理论计算性质

JChem

• Acid pKa: 7.517153
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.80640614
• LogD (pH = 7.4): 0.59624463
• Log P: 0.832366
• 摩尔折射率: 113.0069 cm^3
• 极化性: 37.684925 Å^3
• 极化表面积: 113.41 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: 8
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.77
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 5