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

• ChemBase编号: 708005
• 分子式: C19H15N5S
• 平均质量: 345.4209
• 单一同位素质量: 345.10481651
• SMILES: c12nc(c3c(sc4c3cccc4)C)[nH]c1cnn2Cc1ccncc1
• Canonical SMILES: Cc1sc2c(c1c1[nH]c3c(n1)n(nc3)Cc1ccncc1)cccc2
• InChI: InChI=1S/C19H15N5S/c1-12-17(14-4-2-3-5-16(14)25-12)18-22-15-10-21-24(19(15)23-18)11-13-6-8-20-9-7-13/h2-10H,11H2,1H3,(H,22,23)
• InChIKey: BYYFSROJPAYLPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(2-methyl-1-benzothiophen-3-yl)-1H,4H-pyrazolo[3,4-d]imidazol-1-yl]methyl}pyridine
• IUPAC传统名: 4-{[5-(2-methyl-1-benzothiophen-3-yl)-4H-pyrazolo[3,4-d]imidazol-1-yl]methyl}pyridine
• 别名: 5-(2-methyl-1-benzothien-3-yl)-1-(pyridin-4-ylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.037412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.580274
• LogD (pH = 7.4): 3.7404723
• Log P: 3.7518334
• 摩尔折射率: 120.0277 cm^3
• 极化性: 39.47305 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: 4.05
• LOG S: -4.99
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4