N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 619879
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N[C@@H]1[C@H](CN(S(=O)(=O)C)C1)C1CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H22N4O3S/c1-23(21,22)19-7-11(9-5-6-9)13(8-19)16-15(20)14-10-3-2-4-12(10)17-18-14/h9,11,13H,2-8H2,1H3,(H,16,20)(H,17,18)/t11-,13+/m1/s1
• InChIKey: FRIBOUZFBRAJEE-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.028699
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.05466351
• LogD (pH = 7.4): -0.05466039
• Log P: -0.054659344
• 摩尔折射率: 86.4829 cm^3
• 极化性: 33.307682 Å^3
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.08
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 3