{[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 550834
• 分子式: C17H27N5O3S
• 平均质量: 381.49298
• 单一同位素质量: 381.18346075
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1cn(nc1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN(Cc1cnn(c1)C)C
• InChI: InChI=1S/C17H27N5O3S/c1-20(10-15-8-19-21(2)11-15)12-16-9-18-17(22(16)6-7-25-3)26(23,24)13-14-4-5-14/h8-9,11,14H,4-7,10,12-13H2,1-3H3
• InChIKey: CKBGPTQIHMKHMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-cyclopropylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[2-cyclopropylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-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): 0.3508741
• LogD (pH = 7.4): 0.50025314
• Log P: 0.5025325
• 摩尔折射率: 112.2251 cm^3
• 极化性: 39.327755 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: 0.22
• LOG S: -0.47
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 9