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

• ChemBase编号: 474139
• 分子式: C12H20N4O3S
• 平均质量: 300.3772
• 单一同位素质量: 300.12561152
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCCN(S(=O)(=O)C)C
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C12H20N4O3S/c1-16(20(2,18)19)8-7-13-12(17)11-9-5-3-4-6-10(9)14-15-11/h3-8H2,1-2H3,(H,13,17)(H,14,15)
• InChIKey: HPHBYPAYQSSMLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.056345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.30548218
• LogD (pH = 7.4): -0.30547896
• Log P: -0.30547798
• 摩尔折射率: 76.7535 cm^3
• 极化性: 29.249453 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: 0.03
• LOG S: -2.73
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4