4-[4-({ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]-2-methylbut-3-yn-2-ol

• ChemBase编号: 701115
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1ccc(C#CC(O)(C)C)cc1)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1C)CC)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C22H31N3O/c1-7-24(16-21-17(3)23-25(8-2)18(21)4)15-20-11-9-19(10-12-20)13-14-22(5,6)26/h9-12,26H,7-8,15-16H2,1-6H3
• InChIKey: HIRJFHGDJKNZNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-[4-({ethyl[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino}methyl)phenyl]-2-methylbut-3-yn-2-ol
• 别名: 4-[4-({ethyl[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenyl]-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.715975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8503522
• LogD (pH = 7.4): 2.624475
• Log P: 3.5151691
• 摩尔折射率: 118.8599 cm^3
• 极化性: 41.480534 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.23
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 8