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

• ChemBase编号: 338219
• 分子式: C22H30FN5O2S
• 平均质量: 447.5693032
• 单一同位素质量: 447.21042445
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(C(c1c([nH]nc1C)C)C)C)Cc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1Cn1c(cnc1S(=O)(=O)C(C)C)CN(C(c1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C22H30FN5O2S/c1-14(2)31(29,30)22-24-11-19(28(22)12-18-9-7-8-10-20(18)23)13-27(6)17(5)21-15(3)25-26-16(21)4/h7-11,14,17H,12-13H2,1-6H3,(H,25,26)
• InChIKey: RKQDXTWHYUJELZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)methylamine
• IUPAC传统名: [1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({3-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)imidazol-4-yl}methyl)methylamine
• 别名: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(2-fluorobenzyl)-2-(isopropylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 15.01644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.84783
• LogD (pH = 7.4): 3.1791286
• Log P: 3.1855085
• 摩尔折射率: 122.097 cm^3
• 极化性: 46.67265 Å^3
• 极化表面积: 83.88 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: 1
• Log P: 2.94
• LOG S: -3.5
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 7