N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 315720
• 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]([C@H](C1)NC(=O)c1cn(nc1)C(C)C)C(C)C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1cnn(c1)C(C)C)S(=O)(=O)C)C
• InChI: InChI=1S/C15H26N4O3S/c1-10(2)13-8-18(23(5,21)22)9-14(13)17-15(20)12-6-16-19(7-12)11(3)4/h6-7,10-11,13-14H,8-9H2,1-5H3,(H,17,20)/t13-,14+/m1/s1
• InChIKey: OKIAHLCCOJKZEF-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.498853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14848386
• LogD (pH = 7.4): 0.14849561
• Log P: 0.14849608
• 摩尔折射率: 100.1278 cm^3
• 极化性: 34.801308 Å^3
• 极化表面积: 84.3 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: 1
• Log P: 1.19
• LOG S: -2.71
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4