2-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 653812
• Molecular Formular: C13H18N6O2
• Molecular Mass: 290.32102
• Monoisotopic Mass: 290.14912385
• SMILES: c1(nc2c([nH]1)CCCNC2=O)c1n(cnn1)CCCOC
• Canonical SMILES: COCCCn1cnnc1c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C13H18N6O2/c1-21-7-3-6-19-8-15-18-12(19)11-16-9-4-2-5-14-13(20)10(9)17-11/h8H,2-7H2,1H3,(H,14,20)(H,16,17)
• InChIKey: FUYDJXBACYIGJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.0590267
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8869047
• LogD (pH = 7.4): -1.2772566
• Log P: -0.8764529
• Molar Refractivity: 99.6016 cm^3
• Polarizability: 28.390844 Å^3
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.07
• LOG S: -1.84
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 5