({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)(methyl)(1,3-thiazol-2-ylmethyl)amine

• ChemBase编号: 324219
• 分子式: C19H23FN4O2S2
• 平均质量: 422.5399232
• 单一同位素质量: 422.12464622
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(Cc1nccs1)C)Cc1c(F)cccc1
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C(C)C)Cc1nccs1
• InChI: InChI=1S/C19H23FN4O2S2/c1-14(2)28(25,26)19-22-10-16(12-23(3)13-18-21-8-9-27-18)24(19)11-15-6-4-5-7-17(15)20/h4-10,14H,11-13H2,1-3H3
• InChIKey: CDAFYFOVOISNRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)(methyl)(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)imidazol-4-yl}methyl)(methyl)(1,3-thiazol-2-ylmethyl)amine
• 别名: 1-[1-(2-fluorobenzyl)-2-(isopropylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8477337
• LogD (pH = 7.4): 2.8655453
• Log P: 2.865777
• 摩尔折射率: 108.785 cm^3
• 极化性: 42.314766 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.44
• LOG S: -1.92
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 7