3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyrazolo[1,5-a]pyrimidine

• ChemBase编号: 390998
• 分子式: C12H12N6
• 平均质量: 240.26388
• 单一同位素质量: 240.11234441
• SMILES: c1(c2n(nc1)cccn2)C1c2nc[nH]c2CCN1
• Canonical SMILES: C1NC(c2c(C1)[nH]cn2)c1cnn2c1nccc2
• InChI: InChI=1S/C12H12N6/c1-3-14-12-8(6-17-18(12)5-1)10-11-9(2-4-13-10)15-7-16-11/h1,3,5-7,10,13H,2,4H2,(H,15,16)
• InChIKey: CJFWCCJHXRJDKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyrazolo[1,5-a]pyrimidine
• 别名: 4-pyrazolo[1,5-a]pyrimidin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

Provided by Chembridge

• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 2
• Log P: -0.42
• LOG S: -0.9

JChem

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 12.941737
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4496797
• LogD (pH = 7.4): -0.29996988
• Log P: -0.15805912
• 摩尔折射率: 77.1096 cm^3
• 极化性: 25.039078 Å^3
• 极化表面积: 70.9 Å^2