N-[(3S,4R)-1-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 552464
• 分子式: C17H24N4O3S2
• 平均质量: 396.52746
• 单一同位素质量: 396.12898265
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=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)c1cc(n(n1)C)c1cccs1
• InChI: InChI=1S/C17H24N4O3S2/c1-4-6-12-10-21(11-14(12)19-26(3,23)24)17(22)13-9-15(20(2)18-13)16-7-5-8-25-16/h5,7-9,12,14,19H,4,6,10-11H2,1-3H3/t12-,14-/m1/s1
• InChIKey: RPVGMNWMYJEQFP-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-[1-methyl-5-(thiophen-2-yl)pyrazole-3-carbonyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-((3S*,4R*)-1-{[1-methyl-5-(2-thienyl)-1H-pyrazol-3-yl]carbonyl}-4-propylpyrrolidin-3-yl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.532552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2628834
• LogD (pH = 7.4): 1.2626041
• Log P: 1.2628875
• 摩尔折射率: 112.5444 cm^3
• 极化性: 40.69886 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.44
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5