{[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine

• ChemBase编号: 482853
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(n(c(cn1)CN(CC#C)CC=C)Cc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: C=CCN(Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC)CC#C
• InChI: InChI=1S/C19H23N3O2S/c1-4-12-21(13-5-2)16-18-14-20-19(25(23,24)6-3)22(18)15-17-10-8-7-9-11-17/h1,5,7-11,14H,2,6,12-13,15-16H2,3H3
• InChIKey: IMCUHBSORHAOHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine
• IUPAC传统名: {[3-benzyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}(prop-2-en-1-yl)prop-2-yn-1-ylamine
• 别名: N-{[1-benzyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-N-2-propyn-1-yl-2-propen-1-amine

理论计算性质

JChem

• Acid pKa: 19.79082
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5752418
• LogD (pH = 7.4): 2.6560771
• Log P: 2.6572115
• 摩尔折射率: 101.8277 cm^3
• 极化性: 39.410213 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 3.25
• LOG S: -1.74
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 9