N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 507051
• 分子式: C16H26N4O3S
• 平均质量: 354.46764
• 单一同位素质量: 354.17256171
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCCC1N(S(=O)(=O)C)CCCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)NCCC1CCCCN1S(=O)(=O)C
• InChI: InChI=1S/C16H26N4O3S/c1-24(22,23)20-11-5-4-6-12(20)9-10-17-16(21)15-13-7-2-3-8-14(13)18-19-15/h12H,2-11H2,1H3,(H,17,21)(H,18,19)
• InChIKey: KSZDWTFPKDPFJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.062535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.66461074
• LogD (pH = 7.4): 0.664614
• Log P: 0.664615
• 摩尔折射率: 93.4311 cm^3
• 极化性: 35.848328 Å^3
• 极化表面积: 95.16 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: 0.98
• LOG S: -2.62
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4