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

• ChemBase编号: 455102
• 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(c3ncccc3)ccc1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C19H21N5O2/c1-26-19(25)17-12-16-14-22(9-5-11-24(16)21-17)13-15-6-4-10-23(15)18-7-2-3-8-20-18/h2-4,6-8,10,12H,5,9,11,13-14H2,1H3
• InChIKey: MNHUAYQUZQISAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[1-(pyridin-2-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-2-yl)pyrrol-2-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• 别名: methyl 5-[(1-pyridin-2-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): 0.8321775
• LogD (pH = 7.4): 2.184304
• Log P: 2.3230438
• 摩尔折射率: 120.3304 cm^3
• 极化性: 37.50026 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