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

• ChemBase编号: 316111
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: n1n(c(cc1C)C)CCCN(Cc1c(ccc(c1)C)O)C
• Canonical SMILES: CN(Cc1cc(C)ccc1O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C17H25N3O/c1-13-6-7-17(21)16(10-13)12-19(4)8-5-9-20-15(3)11-14(2)18-20/h6-7,10-11,21H,5,8-9,12H2,1-4H3
• InChIKey: BHXGMRMUDAXPRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.631494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6353036
• LogD (pH = 7.4): 0.655882
• Log P: 1.716278
• 摩尔折射率: 99.2218 cm^3
• 极化性: 33.279816 Å^3
• 极化表面积: 41.29 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: 1
• Log P: 2.94
• LOG S: -2.22
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6