{[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]methylamine

• ChemBase编号: 552627
• 分子式: C23H33N5O2S
• 平均质量: 443.60542
• 单一同位素质量: 443.23549632
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN(CCn1nc(cc1C)C)C)Cc1ccccc1
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC(C)C)CCn1nc(cc1C)C
• InChI: InChI=1S/C23H33N5O2S/c1-18(2)17-31(29,30)23-24-14-22(27(23)15-21-9-7-6-8-10-21)16-26(5)11-12-28-20(4)13-19(3)25-28/h6-10,13-14,18H,11-12,15-17H2,1-5H3
• InChIKey: VCBBMFLFIQFGME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]methylamine
• IUPAC传统名: {[3-benzyl-2-(2-methylpropanesulfonyl)imidazol-4-yl]methyl}[2-(3,5-dimethylpyrazol-1-yl)ethyl]methylamine
• 别名: N-{[1-benzyl-2-(isobutylsulfonyl)-1H-imidazol-5-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7550602
• LogD (pH = 7.4): 3.138006
• Log P: 3.1458862
• 摩尔折射率: 136.814 cm^3
• 极化性: 48.755043 Å^3
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.4
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 9