{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}(methyl)(1H-pyrazol-5-ylmethyl)amine

• ChemBase编号: 317042
• 分子式: C14H23N5O2S
• 平均质量: 325.42972
• 单一同位素质量: 325.157246
• SMILES: c1(n(c(cn1)CN(Cc1[nH]ncc1)C)CC(C)C)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC(C)C)S(=O)(=O)C)Cc1ccn[nH]1
• InChI: InChI=1S/C14H23N5O2S/c1-11(2)8-19-13(7-15-14(19)22(4,20)21)10-18(3)9-12-5-6-16-17-12/h5-7,11H,8-10H2,1-4H3,(H,16,17)
• InChIKey: RXYIRDNEBLMFTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}(methyl)(1H-pyrazol-5-ylmethyl)amine
• IUPAC传统名: {[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl}(methyl)(2H-pyrazol-3-ylmethyl)amine
• 别名: 1-[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 12.998291
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.59393406
• LogD (pH = 7.4): 0.65650964
• Log P: 0.65736973
• 摩尔折射率: 87.7283 cm^3
• 极化性: 33.90179 Å^3
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.9
• LOG S: -0.74
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5