N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-(pyridin-3-yl)acetamide

• ChemBase编号: 690604
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(n(ncc1)C)C(NC(=O)Cc1cnccc1)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Cc1cccnc1
• InChI: InChI=1S/C14H18N4O2/c1-18-13(5-7-16-18)12(10-20-2)17-14(19)8-11-4-3-6-15-9-11/h3-7,9,12H,8,10H2,1-2H3,(H,17,19)
• InChIKey: CQVHIDHSAGYHQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-2-(pyridin-3-yl)acetamide
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 12.428501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18596193
• LogD (pH = 7.4): -0.10597089
• Log P: -0.10481901
• 摩尔折射率: 86.0348 cm^3
• 极化性: 28.711582 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: -0.91
• LOG S: -0.43
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6