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

• ChemBase ID: 375513
• Molecular Formular: C13H21N7O
• Molecular Mass: 291.35214
• Monoisotopic Mass: 291.18075833
• SMILES: c1(ncn(n1)CC)NC(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)Nc1ncn(n1)CC)C
• InChI: InChI=1S/C13H21N7O/c1-4-6-10-7-11(17-16-10)8-19(3)13(21)15-12-14-9-20(5-2)18-12/h7,9H,4-6,8H2,1-3H3,(H,16,17)(H,15,18,21)
• InChIKey: UBGWMXJQUCVWRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-1H-1,2,4-triazol-3-yl)-1-methyl-1-[(5-propyl-1H-pyrazol-3-yl)methyl]urea
• IUPAC Traditional name: 3-(1-ethyl-1,2,4-triazol-3-yl)-1-methyl-1-[(5-propyl-1H-pyrazol-3-yl)methyl]urea
• Synonyms: N'-(1-ethyl-1H-1,2,4-triazol-3-yl)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.638197
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3783373
• LogD (pH = 7.4): 1.3784529
• Log P: 1.3784785
• Molar Refractivity: 94.2157 cm^3
• Polarizability: 29.618773 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.24
• LOG S: -2.38
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 6