1-ethyl-N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 697080
• 分子式: C16H28N4O3S
• 平均质量: 356.48352
• 单一同位素质量: 356.18821178
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)CCS(=O)(=O)C)CCC)cn(nc1)CC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1cnn(c1)CC)CCS(=O)(=O)C
• InChI: InChI=1S/C16H28N4O3S/c1-4-6-13-10-19(7-8-24(3,22)23)12-15(13)18-16(21)14-9-17-20(5-2)11-14/h9,11,13,15H,4-8,10,12H2,1-3H3,(H,18,21)/t13-,15-/m0/s1
• InChIKey: NDFAIKYOPOHZMG-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N-[(3R,4S)-1-(2-methanesulfonylethyl)-4-propylpyrrolidin-3-yl]pyrazole-4-carboxamide
• 别名: 1-ethyl-N-{(3R*,4S*)-1-[2-(methylsulfonyl)ethyl]-4-propyl-3-pyrrolidinyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.507041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2802151
• LogD (pH = 7.4): -0.21604449
• Log P: -0.15277
• 摩尔折射率: 105.9566 cm^3
• 极化性: 37.009174 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.15
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 8