2-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amino}methyl)-4-methylphenol

• ChemBase编号: 826799
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: n1[nH]c(c(c1C)CCCN(Cc1c(ccc(c1)C)O)C)C
• Canonical SMILES: CN(Cc1cc(C)ccc1O)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H25N3O/c1-12-7-8-17(21)15(10-12)11-20(4)9-5-6-16-13(2)18-19-14(16)3/h7-8,10,21H,5-6,9,11H2,1-4H3,(H,18,19)
• InChIKey: DOIJKWATCNGTDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amino}methyl)-4-methylphenol
• IUPAC传统名: 2-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amino}methyl)-4-methylphenol
• 别名: 2-{[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amino]methyl}-4-methylphenol

理论计算性质

JChem

• Acid pKa: 8.643493
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.18411572
• LogD (pH = 7.4): 1.0398319
• Log P: 2.1103258
• 摩尔折射率: 89.02 cm^3
• 极化性: 33.282303 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.54
• LOG S: -1.88
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6