4-(2H-1,3-benzodioxol-5-yl)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 829571
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: n1(c(=O)[nH]nc1CCc1c([nH]nc1C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1[nH]nc(c1CCc1n[nH]c(=O)n1c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C16H17N5O3/c1-9-12(10(2)18-17-9)4-6-15-19-20-16(22)21(15)11-3-5-13-14(7-11)24-8-23-13/h3,5,7H,4,6,8H2,1-2H3,(H,17,18)(H,20,22)
• InChIKey: CUPPPIGLLGQETM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2H-1,3-benzodioxol-5-yl)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(2H-1,3-benzodioxol-5-yl)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2H-1,2,4-triazol-3-one
• 别名: 4-(1,3-benzodioxol-5-yl)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.3745775
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8552586
• LogD (pH = 7.4): 1.8547521
• Log P: 1.8590336
• 摩尔折射率: 86.3583 cm^3
• 极化性: 32.40242 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.97
• 极化表面积: 97.82 Å^2
• 可自由旋转的化学键: 4