4-{[5-(oxolane-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}thiomorpholine

• ChemBase编号: 559046
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: c12n(nc(c1)CN1CCSCC1)CCCN(C(=O)C1COCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CN1CCSCC1)C1COCC1
• InChI: InChI=1S/C17H26N4O2S/c22-17(14-2-7-23-13-14)20-3-1-4-21-16(12-20)10-15(18-21)11-19-5-8-24-9-6-19/h10,14H,1-9,11-13H2
• InChIKey: LHVHPWSXUWWXLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(oxolane-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}thiomorpholine
• IUPAC传统名: 4-{[5-(oxolane-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}thiomorpholine
• 别名: 5-(tetrahydro-3-furanylcarbonyl)-2-(4-thiomorpholinylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1222619
• LogD (pH = 7.4): -0.15443674
• Log P: -0.10579509
• 摩尔折射率: 107.9255 cm^3
• 极化性: 37.230995 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: -0.61
• LOG S: -2.54
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3