2-[N-(4-methylphenyl)methanesulfonamido]-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide

• ChemBase编号: 345190
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: S(=O)(=O)(N(CC(=O)NCCc1c2c(n[nH]1)CCCC2)c1ccc(cc1)C)C
• Canonical SMILES: O=C(CN(S(=O)(=O)C)c1ccc(cc1)C)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C19H26N4O3S/c1-14-7-9-15(10-8-14)23(27(2,25)26)13-19(24)20-12-11-18-16-5-3-4-6-17(16)21-22-18/h7-10H,3-6,11-13H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: BQMHMZGMEKIPGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-(4-methylphenyl)methanesulfonamido]-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[N-(4-methylphenyl)methanesulfonamido]-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide
• 别名: 2-[(4-methylphenyl)(methylsulfonyl)amino]-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.7495775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3121066
• LogD (pH = 7.4): 1.3129762
• Log P: 1.3129873
• 摩尔折射率: 105.5839 cm^3
• 极化性: 40.719795 Å^3
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.7
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 6