2-{[methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})amino]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 331843
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(c(nccc1)CN(Cc1ccc(n2nccc2)cc1)C)C(=O)O
• Canonical SMILES: CN(Cc1ncccc1C(=O)O)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H18N4O2/c1-21(13-17-16(18(23)24)4-2-9-19-17)12-14-5-7-15(8-6-14)22-11-3-10-20-22/h2-11H,12-13H2,1H3,(H,23,24)
• InChIKey: TWPVVSRAXCRNMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})amino]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[methyl({[4-(pyrazol-1-yl)phenyl]methyl})amino]methyl}pyridine-3-carboxylic acid
• 别名: 2-({methyl[4-(1H-pyrazol-1-yl)benzyl]amino}methyl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.2331324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44517297
• LogD (pH = 7.4): -0.6932738
• Log P: -0.44602877
• 摩尔折射率: 92.1521 cm^3
• 极化性: 35.46988 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.39
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6