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

• ChemBase编号: 611643
• 分子式: C17H22N4OS2
• 平均质量: 362.51278
• 单一同位素质量: 362.12350334
• SMILES: c12n(nc(c1)CN1CCSCC1)CCCN(C(=O)c1cscc1)C2
• Canonical SMILES: O=C(c1cscc1)N1CCCn2c(C1)cc(n2)CN1CCSCC1
• InChI: InChI=1S/C17H22N4OS2/c22-17(14-2-7-24-13-14)20-3-1-4-21-16(12-20)10-15(18-21)11-19-5-8-23-9-6-19/h2,7,10,13H,1,3-6,8-9,11-12H2
• InChIKey: SXUMDLVJSJUPHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(thiophene-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}thiomorpholine
• IUPAC传统名: 4-{[5-(thiophene-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}thiomorpholine
• 别名: 5-(3-thienylcarbonyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3800268
• LogD (pH = 7.4): 1.3478371
• Log P: 1.3964767
• 摩尔折射率: 111.7061 cm^3
• 极化性: 37.94135 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 0.44
• LOG S: -2.22
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3