3-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-1-[2-(1H-pyrazol-1-yl)phenyl]urea

• ChemBase ID: 676839
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: c1(n(cnn1)CCCOC)C(NC(=O)Nc1c(n2nccc2)cccc1)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)Nc1ccccc1n1cccn1)C
• InChI: InChI=1S/C18H23N7O2/c1-14(17-23-19-13-24(17)10-6-12-27-2)21-18(26)22-15-7-3-4-8-16(15)25-11-5-9-20-25/h3-5,7-9,11,13-14H,6,10,12H2,1-2H3,(H2,21,22,26)
• InChIKey: LZXJGKOXWHLRCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.555363
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.710881
• LogD (pH = 7.4): 0.71104264
• Log P: 0.71104765
• Molar Refractivity: 105.2662 cm^3
• Polarizability: 38.787224 Å^3
• Polar Surface Area: 98.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.33
• LOG S: -3.03
• Polar Surface Area: 98.89 Å^2
• Rotatable Bonds: 8