N-(1,3-dimethyl-4-phenyl-1H-pyrazol-5-yl)-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase编号: 418007
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c1(c(c(nn1C)C)c1ccccc1)NC(=O)Cn1ncnc1
• Canonical SMILES: O=C(Nc1n(C)nc(c1c1ccccc1)C)Cn1cncn1
• InChI: InChI=1S/C15H16N6O/c1-11-14(12-6-4-3-5-7-12)15(20(2)19-11)18-13(22)8-21-10-16-9-17-21/h3-7,9-10H,8H2,1-2H3,(H,18,22)
• InChIKey: CGHCMCZUUDVBRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-4-phenyl-1H-pyrazol-5-yl)-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-(2,5-dimethyl-4-phenylpyrazol-3-yl)-2-(1,2,4-triazol-1-yl)acetamide
• 别名: N-(1,3-dimethyl-4-phenyl-1H-pyrazol-5-yl)-2-(1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.90806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9220753
• LogD (pH = 7.4): 0.9226099
• Log P: 0.92261803
• 摩尔折射率: 106.3818 cm^3
• 极化性: 32.008553 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.72
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4