N-[(3S,4R)-1-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 354815
• 分子式: C17H28N4O4S
• 平均质量: 384.49362
• 单一同位素质量: 384.1831264
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1C[C@@H](NS(=O)(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C17H28N4O4S/c1-6-7-14-8-20(9-15(14)19-26(5,24)25)16(23)10-21-12(3)17(13(4)22)11(2)18-21/h14-15,19H,6-10H2,1-5H3/t14-,15-/m1/s1
• InChIKey: QOZKZABPTIIFTP-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.535312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.75888395
• LogD (pH = 7.4): -0.7586462
• Log P: -0.75835794
• 摩尔折射率: 109.9852 cm^3
• 极化性: 38.697525 Å^3
• 极化表面积: 101.37 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: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.93
• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 6