3-({5-[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]-1H,4H-pyrazolo[3,4-d]imidazol-1-yl}methyl)pyridine

• ChemBase编号: 751037
• 分子式: C18H14N6OS
• 平均质量: 362.40836
• 单一同位素质量: 362.0949801
• SMILES: c12nc(c3nc(oc3C)c3sccc3)[nH]c1cnn2Cc1cnccc1
• Canonical SMILES: Cc1oc(nc1c1[nH]c2c(n1)n(nc2)Cc1cccnc1)c1cccs1
• InChI: InChI=1S/C18H14N6OS/c1-11-15(22-18(25-11)14-5-3-7-26-14)16-21-13-9-20-24(17(13)23-16)10-12-4-2-6-19-8-12/h2-9H,10H2,1H3,(H,21,23)
• InChIKey: GMMJBTYHQJRURD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.895682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4180331
• LogD (pH = 7.4): 2.4531608
• Log P: 2.559169
• 摩尔折射率: 129.1099 cm^3
• 极化性: 38.22455 Å^3
• 极化表面积: 85.42 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: 1
• Log P: 2.93
• LOG S: -3.04
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 4