{[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 545674
• 分子式: C21H27N5O3S
• 平均质量: 429.53578
• 单一同位素质量: 429.18346075
• SMILES: c1(n(c(cn1)CN(Cc1ccc(n2nccc2)cc1)C)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H27N5O3S/c1-24(14-17-6-8-18(9-7-17)26-11-4-10-23-26)15-19-13-22-21(30(2,27)28)25(19)16-20-5-3-12-29-20/h4,6-11,13,20H,3,5,12,14-16H2,1-2H3
• InChIKey: FVERVQZVWUOPDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.310139
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1608782
• LogD (pH = 7.4): 1.6803144
• Log P: 1.6932889
• 摩尔折射率: 117.0356 cm^3
• 极化性: 45.95165 Å^3
• 极化表面积: 82.25 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: 8
• 质子供体: 0
• Log P: 1.65
• LOG S: -1.51
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 7