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

• ChemBase编号: 361257
• 分子式: C21H35N5O3S
• 平均质量: 437.5993
• 单一同位素质量: 437.24606101
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN(Cc1c(n(nc1C)C)C)C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C21H35N5O3S/c1-16-20(17(2)25(4)23-16)15-24(3)14-18-13-22-21(26(18)11-8-12-29-5)30(27,28)19-9-6-7-10-19/h13,19H,6-12,14-15H2,1-5H3
• InChIKey: CJTLLUQPBWMAIC-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)[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}(methyl)[(trimethylpyrazol-4-yl)methyl]amine
• 别名: 1-[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]-N-methyl-N-[(1,3,5-trimethyl-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): 1.4072477
• LogD (pH = 7.4): 1.6163021
• Log P: 1.6197375
• 摩尔折射率: 131.2199 cm^3
• 极化性: 46.51295 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: 1.45
• LOG S: -1.62
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 9