2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[1-ethyl-3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 598203
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c12c(n(nc1CO)CC)CCN(C(=O)Cn1c(cc(n1)C)N)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)Cn1nc(cc1N)C)CC
• InChI: InChI=1S/C15H22N6O2/c1-3-20-13-4-5-19(7-11(13)12(9-22)18-20)15(23)8-21-14(16)6-10(2)17-21/h6,22H,3-5,7-9,16H2,1-2H3
• InChIKey: IRFLDOKNEZZVNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[1-ethyl-3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-[1-ethyl-3-(hydroxymethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• 别名: {5-[(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-1-ethyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.973498
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5571737
• LogD (pH = 7.4): -1.5346102
• Log P: -1.5343146
• 摩尔折射率: 109.0626 cm^3
• 极化性: 32.23608 Å^3
• 极化表面积: 102.2 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: 4
• 质子供体: 2
• Log P: -0.93
• LOG S: -2.04
• 极化表面积: 102.2 Å^2
• 可自由旋转的化学键: 4