N-[(3S,4R)-4-(propan-2-yl)-1-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 317252
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1cc(Cn2nccc2)ccc1)C(C)C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C19H28N4O2S/c1-15(2)18-13-22(14-19(18)21-26(3,24)25)11-16-6-4-7-17(10-16)12-23-9-5-8-20-23/h4-10,15,18-19,21H,11-14H2,1-3H3/t18-,19+/m0/s1
• InChIKey: YMOZLVARSSKANK-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.475044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.948702
• LogD (pH = 7.4): 0.8218
• Log P: 1.7429905
• 摩尔折射率: 115.2439 cm^3
• 极化性: 41.16768 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.67
• LOG S: -2.36
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6