N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-4-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 644336
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)c1ccc(c2nc[nH]n2)cc1)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NC(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C21H20N6O/c1-14(19-12-24-27(15(19)2)18-6-4-3-5-7-18)25-21(28)17-10-8-16(9-11-17)20-22-13-23-26-20/h3-14H,1-2H3,(H,25,28)(H,22,23,26)
• InChIKey: OHAUZGVEWWKIRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-4-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-4-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-4-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.44424
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2632837
• LogD (pH = 7.4): 3.2596345
• Log P: 3.2634685
• 摩尔折射率: 120.8485 cm^3
• 极化性: 41.477516 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: 3.57
• LOG S: -4.96
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5