4-({5-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)morpholine

• ChemBase编号: 442723
• 分子式: C16H21N5O2S2
• 平均质量: 379.50024
• 单一同位素质量: 379.11366694
• SMILES: c1(nc(sc1)SC)C(=O)N1Cc2n(nc(c2)CN2CCOCC2)CC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCn2c(C1)cc(n2)CN1CCOCC1
• InChI: InChI=1S/C16H21N5O2S2/c1-24-16-17-14(11-25-16)15(22)20-2-3-21-13(10-20)8-12(18-21)9-19-4-6-23-7-5-19/h8,11H,2-7,9-10H2,1H3
• InChIKey: UMDWEKWPPOPUGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)morpholine
• IUPAC传统名: 4-({5-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)morpholine
• 别名: 5-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-2-(4-morpholinylmethyl)-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): 1.1419153
• LogD (pH = 7.4): 1.330504
• Log P: 1.333526
• 摩尔折射率: 110.5179 cm^3
• 极化性: 37.831696 Å^3
• 极化表面积: 63.49 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: -1.5
• LOG S: -2.0
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4