2-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 716726
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: c1(C2c3nc[nH]c3CCN2)c(nn(c1C)CCO)C
• Canonical SMILES: OCCn1nc(c(c1C)C1NCCc2c1nc[nH]2)C
• InChI: InChI=1S/C13H19N5O/c1-8-11(9(2)18(17-8)5-6-19)13-12-10(3-4-14-13)15-7-16-12/h7,13-14,19H,3-6H2,1-2H3,(H,15,16)
• InChIKey: GPIXBXDRWSFBHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.940968
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1952534
• LogD (pH = 7.4): -0.95430297
• Log P: -0.7690964
• 摩尔折射率: 84.3309 cm^3
• 极化性: 27.541739 Å^3
• 极化表面积: 78.76 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: 4
• 质子供体: 3
• Log P: -1.39
• LOG S: -0.22
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 3