{5-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol

• ChemBase编号: 695094
• 分子式: C13H20N6O
• 平均质量: 276.3375
• 单一同位素质量: 276.16985929
• SMILES: c12c(n(nc1CO)C)CCN(C2)Cc1ncnn1CC
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1ncnn1CC)C
• InChI: InChI=1S/C13H20N6O/c1-3-19-13(14-9-15-19)7-18-5-4-12-10(6-18)11(8-20)16-17(12)2/h9,20H,3-8H2,1-2H3
• InChIKey: MXZORHPWBXPGNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• IUPAC传统名: {5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}methanol
• 别名: {5-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.013344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.908716
• LogD (pH = 7.4): -0.71943504
• Log P: -0.71639913
• 摩尔折射率: 99.861 cm^3
• 极化性: 28.587616 Å^3
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.0
• LOG S: -0.66
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 4