N-({6-[4-(1H-pyrazol-1-yl)phenyl]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 587383
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: n1(nccc1)c1ccc(c2ncc(CNC(=O)C)cc2)cc1
• Canonical SMILES: CC(=O)NCc1ccc(nc1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C17H16N4O/c1-13(22)18-11-14-3-8-17(19-12-14)15-4-6-16(7-5-15)21-10-2-9-20-21/h2-10,12H,11H2,1H3,(H,18,22)
• InChIKey: UYDWNQIAVZUVEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-[4-(1H-pyrazol-1-yl)phenyl]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-({6-[4-(pyrazol-1-yl)phenyl]pyridin-3-yl}methyl)acetamide
• 别名: N-({6-[4-(1H-pyrazol-1-yl)phenyl]pyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.576472
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7931206
• LogD (pH = 7.4): 1.8187453
• Log P: 1.8190826
• 摩尔折射率: 84.9442 cm^3
• 极化性: 34.220264 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.23
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4