4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 358175
• 分子式: C11H15N5
• 平均质量: 217.2703
• 单一同位素质量: 217.13274551
• SMILES: c1(nc2c([nH]1)CCNC2)c1c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1c1[nH]c2c(n1)CNCC2)C
• InChI: InChI=1S/C11H15N5/c1-6-10(7(2)16-15-6)11-13-8-3-4-12-5-9(8)14-11/h12H,3-5H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: NUZNDWRCFCBZPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}-3,5-dimethyl-1H-pyrazole
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.724688
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.6664977
• LogD (pH = 7.4): -0.9357054
• Log P: -0.11432959
• 摩尔折射率: 73.5663 cm^3
• 极化性: 23.984966 Å^3
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.51
• LOG S: -0.21
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 1