{[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine

• ChemBase编号: 582257
• 分子式: C22H31N5O2S
• 平均质量: 429.57884
• 单一同位素质量: 429.21984626
• SMILES: c1(n(c(cn1)CN(Cc1n(ccn1)C)C(C)C)CCCc1ccccc1)S(=O)(=O)C
• Canonical SMILES: CC(N(Cc1nccn1C)Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)C)C
• InChI: InChI=1S/C22H31N5O2S/c1-18(2)26(17-21-23-12-14-25(21)3)16-20-15-24-22(30(4,28)29)27(20)13-8-11-19-9-6-5-7-10-19/h5-7,9-10,12,14-15,18H,8,11,13,16-17H2,1-4H3
• InChIKey: YGHOKJYYLAVPAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine
• IUPAC传统名: isopropyl({[2-methanesulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl})[(1-methylimidazol-2-yl)methyl]amine
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-{[2-(methylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-2-propanamine

理论计算性质

JChem

• Acid pKa: 19.311296
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0300403
• LogD (pH = 7.4): 2.579661
• Log P: 2.5983398
• 摩尔折射率: 120.7337 cm^3
• 极化性: 47.001347 Å^3
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.06
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 8