6-(3,4,7-trimethyl-1H-indole-2-carbonyl)-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one

• ChemBase编号: 603015
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CCc2c(=O)[nH][nH]c2CC1
• Canonical SMILES: O=c1[nH][nH]c2c1CCN(CC2)C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C19H22N4O2/c1-10-4-5-11(2)16-15(10)12(3)17(20-16)19(25)23-8-6-13-14(7-9-23)21-22-18(13)24/h4-5,20H,6-9H2,1-3H3,(H2,21,22,24)
• InChIKey: AXGOLRIHDFMOAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3,4,7-trimethyl-1H-indole-2-carbonyl)-1H,2H,3H,4H,5H,6H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• IUPAC传统名: 6-(3,4,7-trimethyl-1H-indole-2-carbonyl)-1H,2H,4H,5H,7H,8H-pyrazolo[3,4-d]azepin-3-one
• 别名: 6-[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]-1,4,5,6,7,8-hexahydropyrazolo[3,4-d]azepin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.283432
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6791524
• LogD (pH = 7.4): 1.6791029
• Log P: 1.6791532
• 摩尔折射率: 109.2514 cm^3
• 极化性: 37.19619 Å^3
• 极化表面积: 77.23 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: 3
• Log P: 1.76
• LOG S: -3.17
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 1