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

• ChemBase编号: 398159
• 分子式: C19H24FN7O
• 平均质量: 385.4385632
• 单一同位素质量: 385.20263664
• SMILES: c1(c(c(nn1C)CC)c1ccc(cc1)F)NC(=O)NC(c1ncnn1CC)C
• Canonical SMILES: CCc1nn(c(c1c1ccc(cc1)F)NC(=O)NC(c1ncnn1CC)C)C
• InChI: InChI=1S/C19H24FN7O/c1-5-15-16(13-7-9-14(20)10-8-13)18(26(4)25-15)24-19(28)23-12(3)17-21-11-22-27(17)6-2/h7-12H,5-6H2,1-4H3,(H2,23,24,28)
• InChIKey: OYFMLYXBSNPZLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.150565
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.704354
• LogD (pH = 7.4): 2.7046192
• Log P: 2.7046232
• 摩尔折射率: 128.4817 cm^3
• 极化性: 40.102676 Å^3
• 极化表面积: 89.66 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: 4
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.4
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6