4-{[1-(4-fluorophenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-5-methyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 442097
• 分子式: C21H20FN5O
• 平均质量: 377.4148032
• 单一同位素质量: 377.16518851
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1ccc(cc1)F)Cc1c(=O)[nH][nH]c1C
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1Cc1c(C)[nH][nH]c1=O)CCc1ccccc1
• InChI: InChI=1S/C21H20FN5O/c1-14-18(21(28)25-24-14)13-20-23-19(12-7-15-5-3-2-4-6-15)26-27(20)17-10-8-16(22)9-11-17/h2-6,8-11H,7,12-13H2,1H3,(H2,24,25,28)
• InChIKey: LUEWSLYVYZHASI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.932811
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7560744
• LogD (pH = 7.4): 3.651528
• Log P: 3.7576263
• 摩尔折射率: 117.6387 cm^3
• 极化性: 39.878143 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.63
• LOG S: -5.91
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 6