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

• ChemBase编号: 630767
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n1(c(=O)[nH]nc1CCNC(=O)c1ccc(n2nc(cc2C)C)cc1)C
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCCc1n[nH]c(=O)n1C
• InChI: InChI=1S/C17H20N6O2/c1-11-10-12(2)23(21-11)14-6-4-13(5-7-14)16(24)18-9-8-15-19-20-17(25)22(15)3/h4-7,10H,8-9H2,1-3H3,(H,18,24)(H,20,25)
• InChIKey: STWKURRHJGCNQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.971544
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0651442
• LogD (pH = 7.4): 1.0653794
• Log P: 1.0664716
• 摩尔折射率: 94.3386 cm^3
• 极化性: 35.334747 Å^3
• 极化表面积: 91.62 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: -0.01
• LOG S: -2.98
• 极化表面积: 97.6 Å^2
• 可自由旋转的化学键: 5