{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 467908
• 分子式: C19H31N5O3S
• 平均质量: 409.54614
• 单一同位素质量: 409.21476088
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN(Cc1cn(nc1)C)C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(Cc1cnn(c1)C)C
• InChI: InChI=1S/C19H31N5O3S/c1-22(13-16-11-21-23(2)14-16)15-17-12-20-19(24(17)9-6-10-27-3)28(25,26)18-7-4-5-8-18/h11-12,14,18H,4-10,13,15H2,1-3H3
• InChIKey: YBOKSRACFYZGEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}(methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 1-[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1366136
• LogD (pH = 7.4): 1.2865171
• Log P: 1.288806
• 摩尔折射率: 121.4787 cm^3
• 极化性: 42.99646 Å^3
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.01
• LOG S: -0.77
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 9