1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-3-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}urea

• ChemBase编号: 669166
• 分子式: C18H22FN7O
• 平均质量: 371.4119832
• 单一同位素质量: 371.18698658
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)Nc1c(C)cnn1Cc1cccc(c1)F
• InChI: InChI=1S/C18H22FN7O/c1-3-25-12-21-24-16(25)7-8-20-18(27)23-17-13(2)10-22-26(17)11-14-5-4-6-15(19)9-14/h4-6,9-10,12H,3,7-8,11H2,1-2H3,(H2,20,23,27)
• InChIKey: ONGWSSXTQOOBRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-3-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-{2-[(3-fluorophenyl)methyl]-4-methylpyrazol-3-yl}urea
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-N'-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 13.865547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5348362
• LogD (pH = 7.4): 1.5350461
• Log P: 1.5350488
• 摩尔折射率: 113.9766 cm^3
• 极化性: 36.97303 Å^3
• 极化表面积: 89.66 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: 4
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.5
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7