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

• ChemBase编号: 847349
• 分子式: C22H35N5O2S
• 平均质量: 433.6106
• 单一同位素质量: 433.25114639
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(CCn1nccc1)CC)CC1CCCCC1
• Canonical SMILES: CCN(Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1)CCn1cccn1
• InChI: InChI=1S/C22H35N5O2S/c1-2-25(13-14-26-12-6-11-24-26)17-21-15-23-22(30(28,29)18-20-9-10-20)27(21)16-19-7-4-3-5-8-19/h6,11-12,15,19-20H,2-5,7-10,13-14,16-18H2,1H3
• InChIKey: GSRLOARKDWBLJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5266757
• LogD (pH = 7.4): 3.0831861
• Log P: 3.097847
• 摩尔折射率: 131.1516 cm^3
• 极化性: 47.07854 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: 4.13
• LOG S: -2.55
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 10