1-{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 582281
• 分子式: C21H32N4O2S
• 平均质量: 404.56938
• 单一同位素质量: 404.22459728
• SMILES: c1(n(c(cn1)CN1CC(CC1)N(C)C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN1CCC(C1)N(C)C
• InChI: InChI=1S/C21H32N4O2S/c1-4-28(26,27)21-22-15-20(17-24-14-12-19(16-24)23(2)3)25(21)13-8-11-18-9-6-5-7-10-18/h5-7,9-10,15,19H,4,8,11-14,16-17H2,1-3H3
• InChIKey: ARNRSRBAFAFSCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-{[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 19.793201
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.118626416
• LogD (pH = 7.4): 1.6505846
• Log P: 2.397955
• 摩尔折射率: 115.0265 cm^3
• 极化性: 45.154842 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.91
• LOG S: -1.18
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7