[(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl][2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]methylamine

• ChemBase编号: 656723
• 分子式: C21H35N5O2S
• 平均质量: 421.5999
• 单一同位素质量: 421.25114639
• SMILES: c1(S(=O)(=O)CC2CCC2)n(c(cn1)CN(CCn1nc(cc1C)C)C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC1CCC1)CN(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C21H35N5O2S/c1-5-6-10-25-20(14-22-21(25)29(27,28)16-19-8-7-9-19)15-24(4)11-12-26-18(3)13-17(2)23-26/h13-14,19H,5-12,15-16H2,1-4H3
• InChIKey: CESFZZUAEOOYGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-butyl-2-cyclobutylmethanesulfonyl-1H-imidazol-5-yl)methyl][2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]methylamine
• IUPAC传统名: [(3-butyl-2-cyclobutylmethanesulfonylimidazol-4-yl)methyl][2-(3,5-dimethylpyrazol-1-yl)ethyl]methylamine
• 别名: ({1-butyl-2-[(cyclobutylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3309429
• LogD (pH = 7.4): 2.718141
• Log P: 2.7261548
• 摩尔折射率: 128.8738 cm^3
• 极化性: 45.806812 Å^3
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.64
• LOG S: -3.36
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 9