({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 559694
• 分子式: C20H26FN5O2S
• 平均质量: 419.5161432
• 单一同位素质量: 419.17912432
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(Cc1cn(nc1)C)C)Cc1c(F)cccc1
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C(C)C)Cc1cnn(c1)C
• InChI: InChI=1S/C20H26FN5O2S/c1-15(2)29(27,28)20-22-10-18(14-24(3)11-16-9-23-25(4)12-16)26(20)13-17-7-5-6-8-19(17)21/h5-10,12,15H,11,13-14H2,1-4H3
• InChIKey: AQNMNGKDYQFKNG-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-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)imidazol-4-yl}methyl)(methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 1-[1-(2-fluorobenzyl)-2-(isopropylsulfonyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4115403
• LogD (pH = 7.4): 2.5594256
• Log P: 2.561678
• 摩尔折射率: 123.153 cm^3
• 极化性: 43.079163 Å^3
• 极化表面积: 73.02 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: 7
• 质子供体: 0
• Log P: 2.21
• LOG S: -1.82
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 7