5-(2,5-dihydro-1H-pyrrole-2-carbonyl)-N-[2-(dimethylamino)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 559702
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(nn2c(c1)CN(C(=O)C1NCC=C1)CCC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CCC2)C(=O)C1C=CCN1)C
• InChI: InChI=1S/C17H26N6O2/c1-21(2)10-7-19-16(24)15-11-13-12-22(8-4-9-23(13)20-15)17(25)14-5-3-6-18-14/h3,5,11,14,18H,4,6-10,12H2,1-2H3,(H,19,24)
• InChIKey: HTEZBNVGXGQRML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dihydro-1H-pyrrole-2-carbonyl)-N-[2-(dimethylamino)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-(2,5-dihydro-1H-pyrrole-2-carbonyl)-N-[2-(dimethylamino)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-(2,5-dihydro-1H-pyrrol-2-ylcarbonyl)-N-[2-(dimethylamino)ethyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.04651
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -7.047452
• LogD (pH = 7.4): -3.929044
• Log P: -1.0672584
• 摩尔折射率: 108.4006 cm^3
• 极化性: 36.502533 Å^3
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.15
• LOG S: -2.05
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 5