2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 445409
• 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@H](NC(=O)Cc2c([nH]nc2C)C)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cc1c(C)n[nH]c1C)S(=O)(=O)C
• InChI: InChI=1S/C15H26N4O3S/c1-5-6-12-8-19(23(4,21)22)9-14(12)16-15(20)7-13-10(2)17-18-11(13)3/h12,14H,5-9H2,1-4H3,(H,16,20)(H,17,18)/t12-,14-/m0/s1
• InChIKey: CUZVEXNWTFKXID-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]acetamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3R*,4S*)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]acetamide

理论计算性质

Provided by Chembridge

• Log P: 0.83
• LOG S: -2.41
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 89.5894 cm^3
• 极化性: 34.926365 Å^3
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.820097
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28299525
• LogD (pH = 7.4): -0.27995545
• Log P: -0.27991652