4-[5-(1H-pyrrole-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine

• ChemBase编号: 413015
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(nn2c(c1)CN(C(=O)c1[nH]ccc1)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)C(=O)c1ccc[nH]1)N1CCOCC1
• InChI: InChI=1S/C17H21N5O3/c23-16(14-3-1-4-18-14)21-5-2-6-22-13(12-21)11-15(19-22)17(24)20-7-9-25-10-8-20/h1,3-4,11,18H,2,5-10,12H2
• InChIKey: DYKVRZNCYLUYDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.750891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30276608
• LogD (pH = 7.4): -0.30276534
• Log P: -0.30276513
• 摩尔折射率: 103.4303 cm^3
• 极化性: 34.16324 Å^3
• 极化表面积: 83.46 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: 1
• Log P: -0.74
• LOG S: -2.38
• 极化表面积: 83.46 Å^2
• 可自由旋转的化学键: 2