N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methanesulfonyl-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 428295
• 分子式: C15H26N4O3S
• 平均质量: 342.45694
• 单一同位素质量: 342.17256171
• SMILES: S(=O)(=O)(N1C(C(=O)N(Cc2cc(n[nH]2)C(C)(C)C)C)CCC1)C
• Canonical SMILES: O=C(C1CCCN1S(=O)(=O)C)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C15H26N4O3S/c1-15(2,3)13-9-11(16-17-13)10-18(4)14(20)12-7-6-8-19(12)23(5,21)22/h9,12H,6-8,10H2,1-5H3,(H,16,17)
• InChIKey: ALZZUASUWGDPLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methanesulfonyl-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-1-methanesulfonyl-N-methylpyrrolidine-2-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-1-(methylsulfonyl)prolinamide

理论计算性质

JChem

• Acid pKa: 14.413476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5272518
• LogD (pH = 7.4): 0.5278069
• Log P: 0.52781403
• 摩尔折射率: 89.3182 cm^3
• 极化性: 35.000896 Å^3
• 极化表面积: 86.37 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: 1
• Log P: 0.49
• LOG S: -2.12
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4