5-acetyl-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 475005
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)N[C@H]1c2c(C[C@H]1O)cccc2
• Canonical SMILES: O[C@@H]1Cc2c([C@@H]1NC(=O)c1nn3c(c1)CN(CC3)C(=O)C)cccc2
• InChI: InChI=1S/C18H20N4O3/c1-11(23)21-6-7-22-13(10-21)9-15(20-22)18(25)19-17-14-5-3-2-4-12(14)8-16(17)24/h2-5,9,16-17,24H,6-8,10H2,1H3,(H,19,25)/t16-,17+/m1/s1
• InChIKey: ZLNVNSVEOKRJEF-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-acetyl-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.906419
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.028167354
• LogD (pH = 7.4): -0.028166542
• Log P: -0.028166404
• 摩尔折射率: 102.8418 cm^3
• 极化性: 34.70765 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.5
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 2