methyl 6-({[2-(1H-pyrazol-1-yl)phenyl]methyl}amino)pyridine-3-carboxylate

• ChemBase编号: 529966
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: n1(nccc1)c1c(CNc2ncc(C(=O)OC)cc2)cccc1
• Canonical SMILES: COC(=O)c1ccc(nc1)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C17H16N4O2/c1-23-17(22)14-7-8-16(19-12-14)18-11-13-5-2-3-6-15(13)21-10-4-9-20-21/h2-10,12H,11H2,1H3,(H,18,19)
• InChIKey: DMUSOPCVKDBJID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-({[2-(1H-pyrazol-1-yl)phenyl]methyl}amino)pyridine-3-carboxylate
• IUPAC传统名: methyl 6-({[2-(pyrazol-1-yl)phenyl]methyl}amino)pyridine-3-carboxylate
• 别名: methyl 6-{[2-(1H-pyrazol-1-yl)benzyl]amino}nicotinate

理论计算性质

JChem

• Acid pKa: 18.348446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5790846
• LogD (pH = 7.4): 2.6358008
• Log P: 2.6365776
• 摩尔折射率: 89.408 cm^3
• 极化性: 33.498497 Å^3
• 极化表面积: 69.04 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: 2.83
• LOG S: -3.86
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6