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

• ChemBase编号: 480856
• 分子式: C16H18FN5O
• 平均质量: 315.3454232
• 单一同位素质量: 315.14953844
• SMILES: n1(c(n[nH]c1=O)Cc1c([nH]nc1C)C)CCc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1CCn1c(n[nH]c1=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H18FN5O/c1-10-13(11(2)19-18-10)9-15-20-21-16(23)22(15)8-7-12-5-3-4-6-14(12)17/h3-6H,7-9H2,1-2H3,(H,18,19)(H,21,23)
• InChIKey: SIWAIATVXRUXSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.787504
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2859435
• LogD (pH = 7.4): 2.2874274
• Log P: 2.2891092
• 摩尔折射率: 85.7968 cm^3
• 极化性: 31.509218 Å^3
• 极化表面积: 73.38 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: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.55
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 5