N-[(1-methanesulfonylpiperidin-3-yl)methyl]-5-methyl-1H-indazole-3-carboxamide

• ChemBase编号: 666683
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)NCC1CN(S(=O)(=O)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H22N4O3S/c1-11-5-6-14-13(8-11)15(19-18-14)16(21)17-9-12-4-3-7-20(10-12)24(2,22)23/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: YTNJORIXSRRJRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-5-methyl-1H-indazole-3-carboxamide
• IUPAC传统名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-5-methyl-1H-indazole-3-carboxamide
• 别名: 5-methyl-N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.419017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5207411
• LogD (pH = 7.4): 0.516757
• Log P: 0.52079254
• 摩尔折射率: 92.7599 cm^3
• 极化性: 36.736137 Å^3
• 极化表面积: 95.16 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: 2
• Log P: 1.06
• LOG S: -2.66
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 3