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

• ChemBase编号: 606731
• 分子式: C16H21N5OS2
• 平均质量: 363.50084
• 单一同位素质量: 363.11875232
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CN3CCSCC3)CC2)c(ncs1)C
• Canonical SMILES: O=C(c1scnc1C)N1CCn2c(C1)cc(n2)CN1CCSCC1
• InChI: InChI=1S/C16H21N5OS2/c1-12-15(24-11-17-12)16(22)20-2-3-21-14(10-20)8-13(18-21)9-19-4-6-23-7-5-19/h8,11H,2-7,9-10H2,1H3
• InChIKey: VHYNFHRFDKPNDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.53698
• LogD (pH = 7.4): 0.4301323
• Log P: 0.4786774
• 摩尔折射率: 109.3189 cm^3
• 极化性: 37.015114 Å^3
• 极化表面积: 54.26 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: -1.38
• LOG S: -1.98
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 3