3-[1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]pyridine

• ChemBase编号: 446201
• 分子式: C14H11N5S
• 平均质量: 281.33564
• 单一同位素质量: 281.07351638
• SMILES: c12nc([nH]c1cnn2Cc1sccc1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1[nH]c2c(n1)n(nc2)Cc1cccs1
• InChI: InChI=1S/C14H11N5S/c1-3-10(7-15-5-1)13-17-12-8-16-19(14(12)18-13)9-11-4-2-6-20-11/h1-8H,9H2,(H,17,18)
• InChIKey: YQIIFXPRTQPKJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]pyridine
• IUPAC传统名: 3-[1-(thiophen-2-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]pyridine
• 别名: 5-(3-pyridinyl)-1-(2-thienylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.044515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.111853
• LogD (pH = 7.4): 2.1338966
• Log P: 2.1428292
• 摩尔折射率: 98.5212 cm^3
• 极化性: 30.161234 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.39
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3