2-methyl-3-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]-1H-indole-5-carbonitrile

• ChemBase编号: 761670
• 分子式: C21H21N7
• 平均质量: 371.43834
• 单一同位素质量: 371.18584371
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCc1c([nH]c2c1cc(C#N)cc2)C
• Canonical SMILES: N#Cc1ccc2c(c1)c(CCn1ccnc1c1nn3c(c1)CNCC3)c([nH]2)C
• InChI: InChI=1S/C21H21N7/c1-14-17(18-10-15(12-22)2-3-19(18)25-14)4-7-27-8-6-24-21(27)20-11-16-13-23-5-9-28(16)26-20/h2-3,6,8,10-11,23,25H,4-5,7,9,13H2,1H3
• InChIKey: JTGUWCJQCWDHPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]-1H-indole-5-carbonitrile
• IUPAC传统名: 2-methyl-3-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)ethyl]-1H-indole-5-carbonitrile
• 别名: 2-methyl-3-{2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]ethyl}-1H-indole-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 16.913717
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.009735716
• LogD (pH = 7.4): 1.8230177
• Log P: 2.3913114
• 摩尔折射率: 130.0244 cm^3
• 极化性: 42.399582 Å^3
• 极化表面积: 87.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.18
• 极化表面积: 87.25 Å^2
• 可自由旋转的化学键: 4