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

• ChemBase编号: 575868
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CC2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1cc2c(n1C)cccc2)N(C)C
• InChI: InChI=1S/C20H24N6O2/c1-23(2)20(28)25-8-9-26-16(13-25)11-15(22-26)12-21-19(27)18-10-14-6-4-5-7-17(14)24(18)3/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,21,27)
• InChIKey: LUQZVIYDGXXMEU-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-2-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1-methylindole-2-carboxamide
• 别名: N,N-dimethyl-2-({[(1-methyl-1H-indol-2-yl)carbonyl]amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.701644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.55435264
• LogD (pH = 7.4): 0.55437994
• Log P: 0.5543803
• 摩尔折射率: 118.0801 cm^3
• 极化性: 41.03421 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: 0.41
• LOG S: -2.32
• 极化表面积: 75.4 Å^2
• 可自由旋转的化学键: 3