1-(furan-2-carbonyl)-4-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1,4-diazepane

• ChemBase ID: 570715
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: C(=O)(N1CCN(Cc2ccc(n3ncnc3)cc2)CCC1)c1occc1
• Canonical SMILES: O=C(c1ccco1)N1CCCN(CC1)Cc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C19H21N5O2/c25-19(18-3-1-12-26-18)23-9-2-8-22(10-11-23)13-16-4-6-17(7-5-16)24-15-20-14-21-24/h1,3-7,12,14-15H,2,8-11,13H2
• InChIKey: GHBJUCBNJMXTIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-carbonyl)-4-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1,4-diazepane
• IUPAC Traditional name: 1-(furan-2-carbonyl)-4-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}-1,4-diazepane
• Synonyms: 1-(2-furoyl)-4-[4-(1H-1,2,4-triazol-1-yl)benzyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7010232
• LogD (pH = 7.4): 0.9648759
• Log P: 1.3623362
• Molar Refractivity: 100.3846 cm^3
• Polarizability: 37.665237 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.63
• LOG S: -3.15
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 4