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

• ChemBase编号: 542431
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(nc(c(o1)C)CN1Cc2n(nc(c2)C)CCC1)c1c(ccs1)C
• Canonical SMILES: Cc1cc2n(n1)CCCN(C2)Cc1nc(oc1C)c1sccc1C
• InChI: InChI=1S/C18H22N4OS/c1-12-5-8-24-17(12)18-19-16(14(3)23-18)11-21-6-4-7-22-15(10-21)9-13(2)20-22/h5,8-9H,4,6-7,10-11H2,1-3H3
• InChIKey: GOFKRMPVNIKDCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-({2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-2-(3-methylthiophen-2-yl)-1,3-oxazole
• IUPAC传统名: 5-methyl-4-({2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)-2-(3-methylthiophen-2-yl)-1,3-oxazole
• 别名: 2-methyl-5-{[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5389963
• LogD (pH = 7.4): 2.4976358
• Log P: 2.545046
• 摩尔折射率: 117.8517 cm^3
• 极化性: 36.863083 Å^3
• 极化表面积: 47.09 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: 2.67
• LOG S: -2.97
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 3