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

• ChemBase编号: 539123
• 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(Cc1n(ccn1)C)C(C)C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C21H35N5O3S/c1-17(2)25(16-20-22-10-12-24(20)3)15-18-14-23-21(26(18)11-7-13-29-4)30(27,28)19-8-5-6-9-19/h10,12,14,17,19H,5-9,11,13,15-16H2,1-4H3
• InChIKey: XKTXAECZKZDQEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.244497
• LogD (pH = 7.4): 1.7940265
• Log P: 1.8127015
• 摩尔折射率: 118.9212 cm^3
• 极化性: 46.675938 Å^3
• 极化表面积: 82.25 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: 8
• 质子供体: 0
• Log P: 1.58
• LOG S: 0.05
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 9