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

• ChemBase编号: 403696
• 分子式: C21H32N4O3S
• 平均质量: 420.56878
• 单一同位素质量: 420.2195119
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN(Cc1ccncc1)CC)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(Cc1ccncc1)CC
• InChI: InChI=1S/C21H32N4O3S/c1-3-24(16-18-9-11-22-12-10-18)17-19-15-23-21(25(19)13-6-14-28-2)29(26,27)20-7-4-5-8-20/h9-12,15,20H,3-8,13-14,16-17H2,1-2H3
• InChIKey: VCBDAFWZXKJREA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(ethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}(ethyl)(pyridin-4-ylmethyl)amine
• 别名: N-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5951478
• LogD (pH = 7.4): 1.991748
• Log P: 2.0000815
• 摩尔折射率: 115.167 cm^3
• 极化性: 45.345657 Å^3
• 极化表面积: 77.32 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: 1.93
• LOG S: -0.46
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9