4-(1H-pyrazol-3-yl)-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}benzamide

• ChemBase编号: 339870
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: n1(ncnc1)c1ccc(C(NC(=O)c2ccc(c3n[nH]cc3)cc2)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)n1ncnc1)NC(=O)c1ccc(cc1)c1cc[nH]n1
• InChI: InChI=1S/C20H18N6O/c1-14(15-6-8-18(9-7-15)26-13-21-12-23-26)24-20(27)17-4-2-16(3-5-17)19-10-11-22-25-19/h2-14H,1H3,(H,22,25)(H,24,27)
• InChIKey: SCSODDVJHZOTJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-3-yl)-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}benzamide
• IUPAC传统名: 4-(1H-pyrazol-3-yl)-N-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}benzamide
• 别名: 4-(1H-pyrazol-3-yl)-N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.441569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.924922
• LogD (pH = 7.4): 2.9251657
• Log P: 2.9251688
• 摩尔折射率: 105.0519 cm^3
• 极化性: 40.394444 Å^3
• 极化表面积: 88.49 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: 2.3
• LOG S: -3.78
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5