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

• ChemBase编号: 746648
• 分子式: C18H17N5OS
• 平均质量: 351.42548
• 单一同位素质量: 351.11538119
• SMILES: c12nc([nH]c1cnn2Cc1ccncc1)c1sc(cc1)C1OCCC1
• Canonical SMILES: C1COC(C1)c1ccc(s1)c1[nH]c2c(n1)n(nc2)Cc1ccncc1
• InChI: InChI=1S/C18H17N5OS/c1-2-14(24-9-1)15-3-4-16(25-15)17-21-13-10-20-23(18(13)22-17)11-12-5-7-19-8-6-12/h3-8,10,14H,1-2,9,11H2,(H,21,22)
• InChIKey: OESJPIIPOUNBGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.537406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.318591
• LogD (pH = 7.4): 2.4516172
• Log P: 2.4808767
• 摩尔折射率: 117.0836 cm^3
• 极化性: 37.50563 Å^3
• 极化表面积: 68.62 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: 2.62
• LOG S: -2.7
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4