N-(2-hydroxyethyl)-4-({1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}amino)pyridine-2-carboxamide

• ChemBase编号: 632445
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(c2c(C(Nc3cc(C(=O)NCCO)ncc3)C)cccc2)nccc1
• Canonical SMILES: OCCNC(=O)c1nccc(c1)NC(c1ccccc1n1cccn1)C
• InChI: InChI=1S/C19H21N5O2/c1-14(16-5-2-3-6-18(16)24-11-4-8-22-24)23-15-7-9-20-17(13-15)19(26)21-10-12-25/h2-9,11,13-14,25H,10,12H2,1H3,(H,20,23)(H,21,26)
• InChIKey: DJOFMMMUIOIYSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-4-({1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}amino)pyridine-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-4-({1-[2-(pyrazol-1-yl)phenyl]ethyl}amino)pyridine-2-carboxamide
• 别名: N-(2-hydroxyethyl)-4-({1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}amino)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.52628
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1528828
• LogD (pH = 7.4): 1.2242839
• Log P: 1.2252828
• 摩尔折射率: 101.3834 cm^3
• 极化性: 38.056858 Å^3
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.78
• LOG S: -3.28
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 7