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

• ChemBase编号: 793324
• 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)c1[nH]c3c(c1)cccc3)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1cc2c([nH]1)cccc2)N(C)C
• InChI: InChI=1S/C19H22N6O2/c1-23(2)19(27)24-7-8-25-15(12-24)10-14(22-25)11-20-18(26)17-9-13-5-3-4-6-16(13)21-17/h3-6,9-10,21H,7-8,11-12H2,1-2H3,(H,20,26)
• InChIKey: DWTRBWUVMOZOHK-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-2-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1H-indole-2-carboxamide
• 别名: 2-{[(1H-indol-2-ylcarbonyl)amino]methyl}-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.361285
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.33067653
• LogD (pH = 7.4): 0.3306997
• Log P: 0.33070424
• 摩尔折射率: 113.1834 cm^3
• 极化性: 39.274513 Å^3
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.4
• LOG S: -3.07
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 3