3-[3-ethyl-4-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl]-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea

• ChemBase编号: 606862
• 分子式: C19H22FN7O
• 平均质量: 383.4226832
• 单一同位素质量: 383.18698658
• SMILES: c1(c(c(nn1C)CC)c1ccc(cc1)F)NC(=O)NCc1n2c(nn1)CCC2
• Canonical SMILES: CCc1nn(c(c1c1ccc(cc1)F)NC(=O)NCc1nnc2n1CCC2)C
• InChI: InChI=1S/C19H22FN7O/c1-3-14-17(12-6-8-13(20)9-7-12)18(26(2)25-14)22-19(28)21-11-16-24-23-15-5-4-10-27(15)16/h6-9H,3-5,10-11H2,1-2H3,(H2,21,22,28)
• InChIKey: WEHQXXJEIWGVIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-ethyl-4-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl]-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea
• IUPAC传统名: 3-[5-ethyl-4-(4-fluorophenyl)-2-methylpyrazol-3-yl]-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}urea
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N'-[3-ethyl-4-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 13.162592
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5319288
• LogD (pH = 7.4): 1.5325245
• Log P: 1.5325327
• 摩尔折射率: 116.5654 cm^3
• 极化性: 39.31563 Å^3
• 极化表面积: 89.66 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: 4
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.75
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5