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

• ChemBase编号: 511022
• 分子式: C21H33N5O2S
• 平均质量: 419.58402
• 单一同位素质量: 419.23549632
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1n(ccn1)C)C)CC1CCCCC1
• Canonical SMILES: CN(Cc1nccn1C)Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C21H33N5O2S/c1-24(15-20-22-10-11-25(20)2)14-19-12-23-21(29(27,28)16-18-8-9-18)26(19)13-17-6-4-3-5-7-17/h10-12,17-18H,3-9,13-16H2,1-2H3
• InChIKey: CRBFXSDSACEKJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8555119
• LogD (pH = 7.4): 2.3960247
• Log P: 2.4143038
• 摩尔折射率: 115.2017 cm^3
• 极化性: 45.24352 Å^3
• 极化表面积: 73.02 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: 7
• 质子供体: 0
• Log P: 2.81
• LOG S: -1.92
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 9