1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-propylurea

• ChemBase ID: 388748
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: c1(nnc([nH]1)CC)c1cc(NC(=O)N(Cc2n(ccn2)C)CCC)ccc1
• Canonical SMILES: CCCN(C(=O)Nc1cccc(c1)c1nnc([nH]1)CC)Cc1nccn1C
• InChI: InChI=1S/C19H25N7O/c1-4-10-26(13-17-20-9-11-25(17)3)19(27)21-15-8-6-7-14(12-15)18-22-16(5-2)23-24-18/h6-9,11-12H,4-5,10,13H2,1-3H3,(H,21,27)(H,22,23,24)
• InChIKey: SCLIDDYVQBZOOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-propylurea
• IUPAC Traditional name: 1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-3-[(1-methylimidazol-2-yl)methyl]-3-propylurea
• Synonyms: N'-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.399674
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3267345
• LogD (pH = 7.4): 1.8565135
• Log P: 1.8763878
• Molar Refractivity: 117.795 cm^3
• Polarizability: 39.84334 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.11
• LOG S: -2.83
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 7