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

• ChemBase编号: 525734
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12n(nc(c1)CNC(=O)c1cc3c(cc1)CCC3)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1ccc2c(c1)CCC2)N(C)C
• InChI: InChI=1S/C20H25N5O2/c1-23(2)20(27)24-8-9-25-18(13-24)11-17(22-25)12-21-19(26)16-7-6-14-4-3-5-15(14)10-16/h6-7,10-11H,3-5,8-9,12-13H2,1-2H3,(H,21,26)
• InChIKey: OKEROBSAESPPJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.04324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3195989
• LogD (pH = 7.4): 1.3196263
• Log P: 1.3196267
• 摩尔折射率: 115.1006 cm^3
• 极化性: 38.720787 Å^3
• 极化表面积: 70.47 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: 1.58
• LOG S: -3.23
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3