5-(3,5-dimethyl-1H-indole-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase编号: 323829
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1Cc2n(nc(c2)C#N)CCC1
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)C(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C19H19N5O/c1-12-4-5-17-16(8-12)13(2)18(21-17)19(25)23-6-3-7-24-15(11-23)9-14(10-20)22-24/h4-5,8-9,21H,3,6-7,11H2,1-2H3
• InChIKey: IOXALHBGUIIGLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,5-dimethyl-1H-indole-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 5-(3,5-dimethyl-1H-indole-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5-[(3,5-dimethyl-1H-indol-2-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.7393675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5195587
• LogD (pH = 7.4): 2.5195596
• Log P: 2.5195599
• 摩尔折射率: 107.6157 cm^3
• 极化性: 36.77205 Å^3
• 极化表面积: 77.71 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.98
• 极化表面积: 77.71 Å^2
• 可自由旋转的化学键: 1