{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}(ethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 662681
• 分子式: C23H34N4O2S
• 平均质量: 430.60666
• 单一同位素质量: 430.24024735
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1ccncc1)CC)CC1CCCCC1
• Canonical SMILES: CCN(Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1)Cc1ccncc1
• InChI: InChI=1S/C23H34N4O2S/c1-2-26(15-20-10-12-24-13-11-20)17-22-14-25-23(30(28,29)18-21-8-9-21)27(22)16-19-6-4-3-5-7-19/h10-14,19,21H,2-9,15-18H2,1H3
• InChIKey: YTBWPGQAPUJYEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}(ethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[3-(cyclohexylmethyl)-2-cyclopropylmethanesulfonylimidazol-4-yl]methyl}(ethyl)(pyridin-4-ylmethyl)amine
• 别名: ({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)ethyl(4-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.969506
• LogD (pH = 7.4): 3.3667135
• Log P: 3.3750668
• 摩尔折射率: 120.6149 cm^3
• 极化性: 47.598568 Å^3
• 极化表面积: 68.09 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: 6
• 质子供体: 0
• Log P: 4.0
• LOG S: -1.47
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 9