N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1H-indole-6-carboxamide

• ChemBase编号: 438045
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c12n(nc(c1)CNC(=O)c1cc3[nH]ccc3cc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1ccc2c(c1)[nH]cc2)N(C)C
• InChI: InChI=1S/C19H22N6O2/c1-23(2)19(27)24-7-8-25-16(12-24)10-15(22-25)11-21-18(26)14-4-3-13-5-6-20-17(13)9-14/h3-6,9-10,20H,7-8,11-12H2,1-2H3,(H,21,26)
• InChIKey: KHBYOIJHJXOQKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1H-indole-6-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1H-indole-6-carboxamide
• 别名: 2-{[(1H-indol-6-ylcarbonyl)amino]methyl}-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.604795
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4106754
• LogD (pH = 7.4): 0.41070274
• Log P: 0.41070312
• 摩尔折射率: 113.3059 cm^3
• 极化性: 39.269867 Å^3
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.2
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 3