N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 677287
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCCC1N(S(=O)(=O)C)CCCC1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NCCC1CCCCN1S(=O)(=O)C
• InChI: InChI=1S/C16H27N5O3S/c1-20-10-7-14-13(11-20)15(19-18-14)16(22)17-8-6-12-5-3-4-9-21(12)25(2,23)24/h12H,3-11H2,1-2H3,(H,17,22)(H,18,19)
• InChIKey: BSESKLPBEKUUKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-methyl-N-{2-[1-(methylsulfonyl)piperidin-2-yl]ethyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.032491
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5269222
• LogD (pH = 7.4): -1.0772754
• Log P: -0.9692861
• 摩尔折射率: 97.7576 cm^3
• 极化性: 37.448174 Å^3
• 极化表面积: 98.4 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: 2
• Log P: -0.85
• LOG S: -2.48
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 4