methyl 5-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 387726
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nn2c(c1)CN(Cc1c(N3CCOCC3)nccc1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)Cc1cccnc1N1CCOCC1
• InChI: InChI=1S/C19H25N5O3/c1-26-19(25)17-12-16-14-22(6-3-7-24(16)21-17)13-15-4-2-5-20-18(15)23-8-10-27-11-9-23/h2,4-5,12H,3,6-11,13-14H2,1H3
• InChIKey: GQQOZIFDWIMXLT-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,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(2-morpholin-4-ylpyridin-3-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.17818376
• LogD (pH = 7.4): 1.266676
• Log P: 1.3310674
• 摩尔折射率: 114.2036 cm^3
• 极化性: 38.68462 Å^3
• 极化表面积: 72.72 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: 6
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.0
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5