4-chloro-N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 595905
• 分子式: C12H19ClN4O3S
• 平均质量: 334.82226
• 单一同位素质量: 334.08663917
• SMILES: S(=O)(=O)(N1C[C@H](NC(=O)c2c(c[nH]n2)Cl)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1n[nH]cc1Cl)S(=O)(=O)C
• InChI: InChI=1S/C12H19ClN4O3S/c1-3-4-8-6-17(21(2,19)20)7-10(8)15-12(18)11-9(13)5-14-16-11/h5,8,10H,3-4,6-7H2,1-2H3,(H,14,16)(H,15,18)/t8-,10-/m0/s1
• InChIKey: AQNAHRKRSRARRW-WPRPVWTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.216403
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3987985
• LogD (pH = 7.4): 0.39235634
• Log P: 0.39888158
• 摩尔折射率: 80.2296 cm^3
• 极化性: 31.38211 Å^3
• 极化表面积: 95.16 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: 2
• Log P: 0.22
• LOG S: -3.14
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4