5-acetyl-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 758600
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N[C@H]1c2c(C[C@H]1O)cccc2
• Canonical SMILES: O[C@@H]1Cc2c([C@@H]1NC(=O)c1nn3c(c1)CN(CCC3)C(=O)C)cccc2
• InChI: InChI=1S/C19H22N4O3/c1-12(24)22-7-4-8-23-14(11-22)10-16(21-23)19(26)20-18-15-6-3-2-5-13(15)9-17(18)25/h2-3,5-6,10,17-18,25H,4,7-9,11H2,1H3,(H,20,26)/t17-,18+/m1/s1
• InChIKey: JTECQCKRCBNVRF-MSOLQXFVSA-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,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-acetyl-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-acetyl-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.907767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.03179234
• LogD (pH = 7.4): 0.0317932
• Log P: 0.031793334
• 摩尔折射率: 107.7072 cm^3
• 极化性: 36.541626 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: -0.81
• LOG S: -2.4
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 2