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

• ChemBase编号: 795305
• 分子式: C16H16FN5O
• 平均质量: 313.3295432
• 单一同位素质量: 313.13388838
• SMILES: c1(n(c(=O)[nH]n1)CCc1c(F)cccc1)c1cc(n[nH]1)C1CC1
• Canonical SMILES: Fc1ccccc1CCn1c(=O)[nH]nc1c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C16H16FN5O/c17-12-4-2-1-3-10(12)7-8-22-15(20-21-16(22)23)14-9-13(18-19-14)11-5-6-11/h1-4,9,11H,5-8H2,(H,18,19)(H,21,23)
• InChIKey: MQQWPHKNFJYTFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.475623
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8089373
• LogD (pH = 7.4): 2.8057313
• Log P: 2.8091798
• 摩尔折射率: 83.8724 cm^3
• 极化性: 30.862822 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: 3.14
• LOG S: -4.17
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 5