N-[(3S,4R)-1-(3-phenyl-1H-pyrazole-5-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 546573
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1(C(=O)N2C[C@H]([C@H](NS(=O)(=O)C)C2)C(C)C)cc(n[nH]1)c1ccccc1
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)c1[nH]nc(c1)c1ccccc1)C
• InChI: InChI=1S/C18H24N4O3S/c1-12(2)14-10-22(11-17(14)21-26(3,24)25)18(23)16-9-15(19-20-16)13-7-5-4-6-8-13/h4-9,12,14,17,21H,10-11H2,1-3H3,(H,19,20)/t14-,17+/m0/s1
• InChIKey: GJAXNCCVDTYNOT-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(3-phenyl-1H-pyrazole-5-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-(5-phenyl-2H-pyrazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.336025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2044337
• LogD (pH = 7.4): 1.1996678
• Log P: 1.2045138
• 摩尔折射率: 100.3861 cm^3
• 极化性: 40.242172 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: 0.55
• LOG S: -2.41
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4