{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}(methyl)[(3-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 839045
• 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(Cc1ncccc1C)C)CC1CCCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1)Cc1ncccc1C
• InChI: InChI=1S/C23H34N4O2S/c1-18-7-6-12-24-22(18)16-26(2)15-21-13-25-23(30(28,29)17-20-10-11-20)27(21)14-19-8-4-3-5-9-19/h6-7,12-13,19-20H,3-5,8-11,14-17H2,1-2H3
• InChIKey: QVYQWKVCYCNETF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5103633
• LogD (pH = 7.4): 3.6116874
• Log P: 3.613152
• 摩尔折射率: 120.3853 cm^3
• 极化性: 47.52341 Å^3
• 极化表面积: 68.09 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: 3.92
• LOG S: -2.67
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 9