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

• ChemBase编号: 701581
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: c12n(nc(c1)CN1CCSCC1)CCCN(c1c(nccn1)OC)C2
• Canonical SMILES: COc1nccnc1N1CCCn2c(C1)cc(n2)CN1CCSCC1
• InChI: InChI=1S/C17H24N6OS/c1-24-17-16(18-3-4-19-17)22-5-2-6-23-15(13-22)11-14(20-23)12-21-7-9-25-10-8-21/h3-4,11H,2,5-10,12-13H2,1H3
• InChIKey: BGPFSFVXSOUXNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(3-methoxypyrazin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}thiomorpholine
• IUPAC传统名: 4-{[5-(3-methoxypyrazin-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}thiomorpholine
• 别名: 5-(3-methoxy-2-pyrazinyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.005408896
• LogD (pH = 7.4): 0.97333556
• Log P: 1.0219852
• 摩尔折射率: 112.9335 cm^3
• 极化性: 38.233376 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.32
• LOG S: -1.95
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4