N-[(3R,4S)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-propylpyrrolidin-3-yl]cyclopropanesulfonamide

• ChemBase编号: 641158
• 分子式: C17H30N4O2S
• 平均质量: 354.5107
• 单一同位素质量: 354.20894722
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(Cc2c(nn(c2)CC)C)C1)CCC)C1CC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)C1CC1)Cc1cn(nc1C)CC
• InChI: InChI=1S/C17H30N4O2S/c1-4-6-14-9-20(10-15-11-21(5-2)18-13(15)3)12-17(14)19-24(22,23)16-7-8-16/h11,14,16-17,19H,4-10,12H2,1-3H3/t14-,17-/m0/s1
• InChIKey: GKINJHPIVKPXCB-YOEHRIQHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.598734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.66535497
• LogD (pH = 7.4): 1.012317
• Log P: 1.4341881
• 摩尔折射率: 107.4826 cm^3
• 极化性: 38.145515 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.14
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7