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

• ChemBase编号: 767556
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c12n(nc(c1)CNC(=O)CC1c3c(CC1)cccc3)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C21H27N5O2/c1-24(2)21(28)25-9-10-26-18(14-25)12-17(23-26)13-22-20(27)11-16-8-7-15-5-3-4-6-19(15)16/h3-6,12,16H,7-11,13-14H2,1-2H3,(H,22,27)
• InChIKey: DTUNLGKMXKTNAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(2,3-dihydro-1H-inden-1-yl)acetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[2-(2,3-dihydro-1H-inden-1-yl)acetamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-{[(2,3-dihydro-1H-inden-1-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: 15.403779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0733621
• LogD (pH = 7.4): 1.0733894
• Log P: 1.0733898
• 摩尔折射率: 118.6594 cm^3
• 极化性: 40.848324 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 0.95
• LOG S: -2.79
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4