N-[(3S,4R)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 690083
• 分子式: C18H25FN4O2S
• 平均质量: 380.4801032
• 单一同位素质量: 380.16822528
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C18H25FN4O2S/c1-3-4-14-10-23(12-17(14)22-26(2,24)25)11-15-9-20-21-18(15)13-5-7-16(19)8-6-13/h5-9,14,17,22H,3-4,10-12H2,1-2H3,(H,20,21)/t14-,17-/m1/s1
• InChIKey: HQDHRTQAYVBGBT-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-((3S*,4R*)-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-propyl-3-pyrrolidinyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.594306
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2649033
• LogD (pH = 7.4): 1.5001304
• Log P: 2.2281685
• 摩尔折射率: 100.4483 cm^3
• 极化性: 40.417614 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -2.87
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6