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

• ChemBase编号: 793519
• 分子式: C21H31N3O2S2
• 平均质量: 421.61974
• 单一同位素质量: 421.18576925
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1sccc1)C)CC1CCCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1)Cc1cccs1
• InChI: InChI=1S/C21H31N3O2S2/c1-23(15-20-8-5-11-27-20)14-19-12-22-21(28(25,26)16-18-9-10-18)24(19)13-17-6-3-2-4-7-17/h5,8,11-12,17-18H,2-4,6-7,9-10,13-16H2,1H3
• InChIKey: HHWJHOBEHULELY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6808746
• LogD (pH = 7.4): 4.138342
• Log P: 4.148813
• 摩尔折射率: 114.9131 cm^3
• 极化性: 45.317577 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: 4.61
• LOG S: -3.02
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 9