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

• ChemBase编号: 459310
• 分子式: C21H21FN6O2
• 平均质量: 408.4288432
• 单一同位素质量: 408.17100216
• SMILES: c1(c(nn(c1)c1ccc(cc1)OC)c1cc(F)ccc1)CN(Cc1[nH]c(=O)[nH]n1)C
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1cccc(c1)F)CN(Cc1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C21H21FN6O2/c1-27(13-19-23-21(29)25-24-19)11-15-12-28(17-6-8-18(30-2)9-7-17)26-20(15)14-4-3-5-16(22)10-14/h3-10,12H,11,13H2,1-2H3,(H2,23,24,25,29)
• InChIKey: CVBSYJNAMNFSOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.190474
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3318439
• LogD (pH = 7.4): 3.0614238
• Log P: 3.055415
• 摩尔折射率: 111.0127 cm^3
• 极化性: 43.593006 Å^3
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.1
• 极化表面积: 91.83 Å^2
• 可自由旋转的化学键: 6