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

• ChemBase编号: 781525
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1cc(Cn2nc(cc2C)C)ccc1)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1cccc(c1)C(=O)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C17H20N6O2/c1-10-7-11(2)23(22-10)9-13-5-4-6-14(8-13)16(24)18-12(3)15-19-17(25)21-20-15/h4-8,12H,9H2,1-3H3,(H,18,24)(H2,19,20,21,25)
• InChIKey: HWMXRSOZDMNKBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.382454
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2377698
• LogD (pH = 7.4): 1.2013958
• Log P: 1.2410617
• 摩尔折射率: 104.3907 cm^3
• 极化性: 34.59948 Å^3
• 极化表面积: 100.41 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: 3
• Log P: 0.07
• LOG S: -3.05
• 极化表面积: 108.46 Å^2
• 可自由旋转的化学键: 5