1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}-3-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]urea

• ChemBase ID: 493495
• Molecular Formular: C17H22N8O
• Molecular Mass: 354.40958
• Monoisotopic Mass: 354.19165736
• SMILES: c1(n(cnn1)CCC)CNC(=O)Nc1ccc(Cc2nnc([nH]2)C)cc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1ccc(cc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C17H22N8O/c1-3-8-25-11-19-24-16(25)10-18-17(26)21-14-6-4-13(5-7-14)9-15-20-12(2)22-23-15/h4-7,11H,3,8-10H2,1-2H3,(H2,18,21,26)(H,20,22,23)
• InChIKey: NMXGANDJCJUJDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.241642
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.07865016
• LogD (pH = 7.4): -0.0757348
• Log P: -0.075641386
• Molar Refractivity: 102.5486 cm^3
• Polarizability: 36.405632 Å^3
• Polar Surface Area: 113.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.57
• LOG S: -2.27
• Polar Surface Area: 113.41 Å^2
• Rotatable Bonds: 7