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

• ChemBase ID: 534270
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c1(n(cnn1)CCCOC)C(NC(=O)Nc1cc(c2ncccc2)ccc1)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)Nc1cccc(c1)c1ccccn1)C
• InChI: InChI=1S/C20H24N6O2/c1-15(19-25-22-14-26(19)11-6-12-28-2)23-20(27)24-17-8-5-7-16(13-17)18-9-3-4-10-21-18/h3-5,7-10,13-15H,6,11-12H2,1-2H3,(H2,23,24,27)
• InChIKey: FSRHQPIRSCMLDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.290868
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4109064
• LogD (pH = 7.4): 1.4402438
• Log P: 1.4406323
• Molar Refractivity: 109.5118 cm^3
• Polarizability: 41.73656 Å^3
• Polar Surface Area: 93.96 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: 1.41
• LOG S: -3.18
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 8