3,5-dimethyl-2-[({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)methyl]pyridin-4-ol

• ChemBase编号: 481842
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1c(c(c(cn1)C)O)C
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1ncc(c(c1C)O)C)C
• InChI: InChI=1S/C16H22N4O/c1-5-6-20-10-14(13(4)19-20)8-17-9-15-12(3)16(21)11(2)7-18-15/h5,7,10,17H,1,6,8-9H2,2-4H3,(H,18,21)
• InChIKey: FLNVYYAOSWRLGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-2-[({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}amino)methyl]pyridin-4-ol
• IUPAC传统名: 3,5-dimethyl-2-[({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}amino)methyl]pyridin-4-ol
• 别名: 2-({[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-3,5-dimethylpyridin-4-ol

理论计算性质

JChem

• Acid pKa: 10.796037
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5286264
• LogD (pH = 7.4): 1.954619
• Log P: 2.1336248
• 摩尔折射率: 95.9604 cm^3
• 极化性: 32.21237 Å^3
• 极化表面积: 62.97 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: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -1.49
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6