2-{[2-(1H-indol-3-yl)acetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 562300
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c12n(nc(c1)CNC(=O)Cc1c[nH]c3c1cccc3)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C20H24N6O2/c1-24(2)20(28)25-7-8-26-16(13-25)10-15(23-26)12-22-19(27)9-14-11-21-18-6-4-3-5-17(14)18/h3-6,10-11,21H,7-9,12-13H2,1-2H3,(H,22,27)
• InChIKey: BRBKUWXCRKOKDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(1H-indol-3-yl)acetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[2-(1H-indol-3-yl)acetamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-{[(1H-indol-3-ylacetyl)amino]methyl}-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.168297
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.39084086
• LogD (pH = 7.4): 0.3908681
• Log P: 0.39086848
• 摩尔折射率: 117.3573 cm^3
• 极化性: 41.31997 Å^3
• 极化表面积: 86.26 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: 3
• 质子供体: 2
• Log P: -0.21
• LOG S: -3.1
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 4