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

• ChemBase编号: 520206
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(c(n(nc1C)CCO)C)CN(C(c1ccncc1)C)C
• Canonical SMILES: OCCn1nc(c(c1C)CN(C(c1ccncc1)C)C)C
• InChI: InChI=1S/C16H24N4O/c1-12-16(14(3)20(18-12)9-10-21)11-19(4)13(2)15-5-7-17-8-6-15/h5-8,13,21H,9-11H2,1-4H3
• InChIKey: BGCDLVKBZFEBFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-dimethyl-4-({methyl[1-(pyridin-4-yl)ethyl]amino}methyl)-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3,5-dimethyl-4-({methyl[1-(pyridin-4-yl)ethyl]amino}methyl)pyrazol-1-yl]ethanol
• 别名: 2-(3,5-dimethyl-4-{[methyl(1-pyridin-4-ylethyl)amino]methyl}-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.4002285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4315437
• LogD (pH = 7.4): 0.3134726
• Log P: 0.9067078
• 摩尔折射率: 96.4121 cm^3
• 极化性: 32.46145 Å^3
• 极化表面积: 54.18 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: 1
• Log P: 0.94
• LOG S: 0.2
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6