4-[1-(1-cyclopropylethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-5-methyl-2-(thiophen-2-yl)-1,3-oxazole

• ChemBase编号: 419648
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: c12nc(c3nc(oc3C)c3sccc3)[nH]c2cnn1C(C1CC1)C
• Canonical SMILES: Cc1oc(nc1c1[nH]c2c(n1)n(nc2)C(C1CC1)C)c1cccs1
• InChI: InChI=1S/C17H17N5OS/c1-9(11-5-6-11)22-16-12(8-18-22)19-15(21-16)14-10(2)23-17(20-14)13-4-3-7-24-13/h3-4,7-9,11H,5-6H2,1-2H3,(H,19,21)
• InChIKey: GJPLJTSPHDWCSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-cyclopropylethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-5-methyl-2-(thiophen-2-yl)-1,3-oxazole
• IUPAC传统名: 4-[1-(1-cyclopropylethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]-5-methyl-2-(thiophen-2-yl)-1,3-oxazole
• 别名: 1-(1-cyclopropylethyl)-5-[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 7.897711
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.246273
• LogD (pH = 7.4): 3.1462114
• Log P: 3.2495208
• 摩尔折射率: 123.015 cm^3
• 极化性: 36.167698 Å^3
• 极化表面积: 72.53 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: 4
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.03
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 4