4-(hydroxymethyl)-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}pyridine-2-carboxamide

• ChemBase编号: 503683
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: n1(nccc1)c1c(CNC(=O)c2nccc(c2)CO)cccc1
• Canonical SMILES: OCc1ccnc(c1)C(=O)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C17H16N4O2/c22-12-13-6-8-18-15(10-13)17(23)19-11-14-4-1-2-5-16(14)21-9-3-7-20-21/h1-10,22H,11-12H2,(H,19,23)
• InChIKey: RFIJUKXLXYEYCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}pyridine-2-carboxamide
• IUPAC传统名: 4-(hydroxymethyl)-N-{[2-(pyrazol-1-yl)phenyl]methyl}pyridine-2-carboxamide
• 别名: 4-(hydroxymethyl)-N-[2-(1H-pyrazol-1-yl)benzyl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.189316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2586117
• LogD (pH = 7.4): 1.2586809
• Log P: 1.2586819
• 摩尔折射率: 87.2944 cm^3
• 极化性: 33.231293 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -1.94
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5