methyl 5-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 445485
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(nn2c(c1)CN(Cc1c(N3CCOCC3)nccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)Cc1cccnc1N1CCOCC1
• InChI: InChI=1S/C18H23N5O3/c1-25-18(24)16-11-15-13-21(5-6-23(15)20-16)12-14-3-2-4-19-17(14)22-7-9-26-10-8-22/h2-4,11H,5-10,12-13H2,1H3
• InChIKey: ISMISVYNRYVBQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(2-morpholin-4-ylpyridin-3-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9229466
• LogD (pH = 7.4): 1.2646095
• Log P: 1.2711078
• 摩尔折射率: 109.3382 cm^3
• 极化性: 36.84987 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.25
• LOG S: -1.87
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5