N-ethyl-4-(hydroxymethyl)-N-[2-(1H-pyrazol-1-yl)ethyl]pyridine-2-carboxamide

• ChemBase编号: 827968
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: C(=O)(c1nccc(c1)CO)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1nccc(c1)CO)CCn1cccn1
• InChI: InChI=1S/C14H18N4O2/c1-2-17(8-9-18-7-3-5-16-18)14(20)13-10-12(11-19)4-6-15-13/h3-7,10,19H,2,8-9,11H2,1H3
• InChIKey: ULJTVUDTTCTNSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-(hydroxymethyl)-N-[2-(1H-pyrazol-1-yl)ethyl]pyridine-2-carboxamide
• IUPAC传统名: N-ethyl-4-(hydroxymethyl)-N-[2-(pyrazol-1-yl)ethyl]pyridine-2-carboxamide
• 别名: N-ethyl-4-(hydroxymethyl)-N-[2-(1H-pyrazol-1-yl)ethyl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.633589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2583104
• LogD (pH = 7.4): 0.2584534
• Log P: 0.25845525
• 摩尔折射率: 86.9578 cm^3
• 极化性: 28.512808 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: 4
• 质子供体: 1
• Log P: -0.84
• LOG S: -1.79
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6