3-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-[3-(furan-2-yl)phenyl]urea

• ChemBase ID: 629448
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(ncnn1CC)C(C1CC1)NC(=O)Nc1cc(c2occc2)ccc1
• Canonical SMILES: CCn1ncnc1C(C1CC1)NC(=O)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C19H21N5O2/c1-2-24-18(20-12-21-24)17(13-8-9-13)23-19(25)22-15-6-3-5-14(11-15)16-7-4-10-26-16/h3-7,10-13,17H,2,8-9H2,1H3,(H2,22,23,25)
• InChIKey: LYSLPHQWOWPQGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.266571
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6968422
• LogD (pH = 7.4): 2.6968791
• Log P: 2.6968803
• Molar Refractivity: 110.4745 cm^3
• Polarizability: 38.073418 Å^3
• Polar Surface Area: 84.98 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: 2.74
• LOG S: -4.1
• Polar Surface Area: 84.98 Å^2
• Rotatable Bonds: 6