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

• ChemBase编号: 588967
• 分子式: C19H33N5O3S
• 平均质量: 411.56202
• 单一同位素质量: 411.23041094
• SMILES: c1(n(c(cn1)CN(Cc1c(n(nc1C)C)C)C(C)C)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H33N5O3S/c1-8-28(25,26)19-20-11-17(24(19)9-10-27-7)12-23(14(2)3)13-18-15(4)21-22(6)16(18)5/h11,14H,8-10,12-13H2,1-7H3
• InChIKey: OLJNRYVTOFCCHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(isopropyl)[(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-2-propanamine

理论计算性质

JChem

• Acid pKa: 19.792173
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.69863343
• LogD (pH = 7.4): 1.1720065
• Log P: 1.1830776
• 摩尔折射率: 123.9403 cm^3
• 极化性: 43.561394 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: 1.05
• LOG S: -0.88
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 7