({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)(methyl)[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amine

• ChemBase编号: 461400
• 分子式: C21H27FN4O2S2
• 平均质量: 450.5930832
• 单一同位素质量: 450.15594634
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(C(c1nc(cs1)C)C)C)Cc1c(F)cccc1
• Canonical SMILES: CN(C(c1scc(n1)C)C)Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C(C)C
• InChI: InChI=1S/C21H27FN4O2S2/c1-14(2)30(27,28)21-23-10-18(26(21)11-17-8-6-7-9-19(17)22)12-25(5)16(4)20-24-15(3)13-29-20/h6-10,13-14,16H,11-12H2,1-5H3
• InChIKey: NBJKTELBGHZBLD-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-(4-methyl-1,3-thiazol-2-yl)ethyl]amine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)imidazol-4-yl}methyl)(methyl)[1-(4-methyl-1,3-thiazol-2-yl)ethyl]amine
• 别名: N-{[1-(2-fluorobenzyl)-2-(isopropylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-1-(4-methyl-1,3-thiazol-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5124516
• LogD (pH = 7.4): 3.5651958
• Log P: 3.5659115
• 摩尔折射率: 117.8704 cm^3
• 极化性: 45.898663 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: 3.25
• LOG S: -2.37
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 7