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

• ChemBase编号: 850350
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nn2c(c1)CN(Cc1n(ccc1)c1cnccc1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C19H21N5O2/c1-26-19(25)18-11-17-14-22(8-4-10-24(17)21-18)13-16-6-3-9-23(16)15-5-2-7-20-12-15/h2-3,5-7,9,11-12H,4,8,10,13-14H2,1H3
• InChIKey: FFRVXONSSONQFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC传统名: methyl 5-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(1-pyridin-3-yl-1H-pyrrol-2-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.05382318
• LogD (pH = 7.4): 1.5855473
• Log P: 1.7285863
• 摩尔折射率: 120.0169 cm^3
• 极化性: 38.168293 Å^3
• 极化表面积: 65.18 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: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.6
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5