N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-2-(pyridin-2-yl)acetamide

• ChemBase编号: 467305
• 分子式: C16H15N5O
• 平均质量: 293.3232
• 单一同位素质量: 293.12766013
• SMILES: n1c(n[nH]c1CNC(=O)Cc1ncccc1)c1ccccc1
• Canonical SMILES: O=C(Cc1ccccn1)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C16H15N5O/c22-15(10-13-8-4-5-9-17-13)18-11-14-19-16(21-20-14)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,18,22)(H,19,20,21)
• InChIKey: KTQOBMOFINJEPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-2-(pyridin-2-yl)acetamide
• IUPAC传统名: N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-yl)acetamide
• 别名: N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-2-pyridin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 8.051302
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0996265
• LogD (pH = 7.4): 2.0430768
• Log P: 2.128229
• 摩尔折射率: 93.7678 cm^3
• 极化性: 31.950846 Å^3
• 极化表面积: 83.56 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: 0.78
• LOG S: -0.71
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5