3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]propanamide

• ChemBase编号: 700127
• 分子式: C16H28N4O3S
• 平均质量: 356.48352
• 单一同位素质量: 356.18821178
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)CCc1n[nH]c(c1C)C)C(C)C)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C(C)C)S(=O)(=O)C)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C16H28N4O3S/c1-10(2)13-8-20(24(5,22)23)9-15(13)17-16(21)7-6-14-11(3)12(4)18-19-14/h10,13,15H,6-9H2,1-5H3,(H,17,21)(H,18,19)/t13-,15+/m1/s1
• InChIKey: JTODEROANJSVNO-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.157328
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.26283073
• LogD (pH = 7.4): 0.26306674
• Log P: 0.26306975
• 摩尔折射率: 94.1639 cm^3
• 极化性: 36.76187 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.81
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 5