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

• ChemBase编号: 316439
• 分子式: C18H32N4O3S
• 平均质量: 384.53668
• 单一同位素质量: 384.2195119
• SMILES: c1(n(nc(c1)CC(C)C)CC)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(nn1CC)CC(C)C
• InChI: InChI=1S/C18H32N4O3S/c1-6-8-14-11-21(12-16(14)20-26(5,24)25)18(23)17-10-15(9-13(3)4)19-22(17)7-2/h10,13-14,16,20H,6-9,11-12H2,1-5H3/t14-,16-/m1/s1
• InChIKey: HYSLXLBGZOZIJX-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.53262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.372883
• LogD (pH = 7.4): 1.3726811
• Log P: 1.3729656
• 摩尔折射率: 114.0069 cm^3
• 极化性: 40.221783 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.92
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7