N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1-methyl-1H-indole-3-carboxamide

• ChemBase编号: 840701
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CC2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1cn(c2c1cccc2)C)N(C)C
• InChI: InChI=1S/C20H24N6O2/c1-23(2)20(28)25-8-9-26-15(12-25)10-14(22-26)11-21-19(27)17-13-24(3)18-7-5-4-6-16(17)18/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,21,27)
• InChIKey: ARVSNIFRKYHBME-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}-1-methyl-1H-indole-3-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1-methylindole-3-carboxamide
• 别名: N,N-dimethyl-2-({[(1-methyl-1H-indol-3-yl)carbonyl]amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.967739
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.63435155
• LogD (pH = 7.4): 0.63437885
• Log P: 0.6343792
• 摩尔折射率: 118.2026 cm^3
• 极化性: 41.03419 Å^3
• 极化表面积: 75.4 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: 1
• Log P: 0.78
• LOG S: -2.64
• 极化表面积: 75.4 Å^2
• 可自由旋转的化学键: 3