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

• ChemBase编号: 343497
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CN3CCSCC3)CCC2)ncoc1C
• Canonical SMILES: O=C(c1ncoc1C)N1CCCn2c(C1)cc(n2)CN1CCSCC1
• InChI: InChI=1S/C17H23N5O2S/c1-13-16(18-12-24-13)17(23)21-3-2-4-22-15(11-21)9-14(19-22)10-20-5-7-25-8-6-20/h9,12H,2-8,10-11H2,1H3
• InChIKey: BVQQGNJUZMXOGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(5-methyl-1,3-oxazole-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}thiomorpholine
• IUPAC传统名: 4-{[5-(5-methyl-1,3-oxazole-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}thiomorpholine
• 别名: 5-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8731108
• LogD (pH = 7.4): 0.09469829
• Log P: 0.14333779
• 摩尔折射率: 110.0874 cm^3
• 极化性: 37.05874 Å^3
• 极化表面积: 67.4 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: 5
• 质子供体: 0
• Log P: -1.31
• LOG S: -2.03
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 3