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

• ChemBase编号: 499184
• 分子式: C21H25FN4O2S
• 平均质量: 416.5122032
• 单一同位素质量: 416.16822528
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(Cc1ncccc1)C)Cc1c(F)cccc1
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C(C)C)Cc1ccccn1
• InChI: InChI=1S/C21H25FN4O2S/c1-16(2)29(27,28)21-24-12-19(15-25(3)14-18-9-6-7-11-23-18)26(21)13-17-8-4-5-10-20(17)22/h4-12,16H,13-15H2,1-3H3
• InChIKey: JGMBHSGEISTCQA-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)(pyridin-2-ylmethyl)amine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)imidazol-4-yl}methyl)(methyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[1-(2-fluorobenzyl)-2-(isopropylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-(2-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9434958
• LogD (pH = 7.4): 2.9968913
• Log P: 2.9976172
• 摩尔折射率: 111.5705 cm^3
• 极化性: 43.587933 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: 2.6
• LOG S: -1.97
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 7