N-[(3R,4S)-1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 396556
• 分子式: C15H26N4O3S
• 平均质量: 342.45694
• 单一同位素质量: 342.17256171
• SMILES: c1(C(=O)N2C[C@H](NS(=O)(=O)C)[C@H](C2)CCC)n(nc(c1)C)CC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C)C(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C15H26N4O3S/c1-5-7-12-9-18(10-13(12)17-23(4,21)22)15(20)14-8-11(3)16-19(14)6-2/h8,12-13,17H,5-7,9-10H2,1-4H3/t12-,13-/m0/s1
• InChIKey: XSQDBDADTLCOPL-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3R,4S)-1-(2-ethyl-5-methylpyrazole-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3R*,4S*)-1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.53262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.059273943
• LogD (pH = 7.4): -0.059442904
• Log P: -0.05915809
• 摩尔折射率: 100.2304 cm^3
• 极化性: 34.72614 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.72
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5