2-methyl-5-{1H-pyrrolo[2,3-b]pyridin-6-yl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine

• ChemBase编号: 462408
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: c12n(nc(c1)C)CCCN(c1nc3[nH]ccc3cc1)C2
• Canonical SMILES: Cc1nn2c(c1)CN(CCC2)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C15H17N5/c1-11-9-13-10-19(7-2-8-20(13)18-11)14-4-3-12-5-6-16-15(12)17-14/h3-6,9H,2,7-8,10H2,1H3,(H,16,17)
• InChIKey: SBILYQOKQATNDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{1H-pyrrolo[2,3-b]pyridin-6-yl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine
• IUPAC传统名: 2-methyl-5-{1H-pyrrolo[2,3-b]pyridin-6-yl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine
• 别名: 2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 15.498137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5080116
• LogD (pH = 7.4): 2.0037227
• Log P: 2.016438
• 摩尔折射率: 90.5637 cm^3
• 极化性: 29.82682 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.17
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 1