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 ID: 606862
• Molecular Formular: C19H22FN7O
• Molecular Mass: 383.4226832
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: 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
• Synonyms: 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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.162592
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5319288
• LogD (pH = 7.4): 1.5325245
• Log P: 1.5325327
• Molar Refractivity: 116.5654 cm^3
• Polarizability: 39.31563 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.05
• LOG S: -3.75
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 5