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

• ChemBase编号: 369367
• 分子式: C16H22N6S
• 平均质量: 330.45108
• 单一同位素质量: 330.16266573
• SMILES: c12n(nc(c1)CN1CCSCC1)CCN(c1nnc(cc1)C)C2
• Canonical SMILES: Cc1ccc(nn1)N1CCn2c(C1)cc(n2)CN1CCSCC1
• InChI: InChI=1S/C16H22N6S/c1-13-2-3-16(18-17-13)21-4-5-22-15(12-21)10-14(19-22)11-20-6-8-23-9-7-20/h2-3,10H,4-9,11-12H2,1H3
• InChIKey: QKZNAJBVVLVUNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(6-methylpyridazin-3-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}thiomorpholine
• IUPAC传统名: 4-{[5-(6-methylpyridazin-3-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}thiomorpholine
• 别名: 5-(6-methyl-3-pyridazinyl)-2-(4-thiomorpholinylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.15034698
• LogD (pH = 7.4): 0.84557784
• Log P: 0.89451176
• 摩尔折射率: 107.9031 cm^3
• 极化性: 35.629536 Å^3
• 极化表面积: 50.08 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: -0.35
• LOG S: -1.61
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3