3-{[7-(oxane-2-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine

• ChemBase ID: 397663
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: n12c(nnc1CCN(C(=O)C1OCCCC1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1CCc2n(CC1)c(nn2)Cc1cccnc1)C1CCCCO1
• InChI: InChI=1S/C18H23N5O2/c24-18(15-5-1-2-11-25-15)22-8-6-16-20-21-17(23(16)10-9-22)12-14-4-3-7-19-13-14/h3-4,7,13,15H,1-2,5-6,8-12H2
• InChIKey: JVMDBKWLXHIFQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[7-(oxane-2-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine
• IUPAC Traditional name: 3-{[7-(oxane-2-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine
• Synonyms: 3-(pyridin-3-ylmethyl)-7-(tetrahydro-2H-pyran-2-ylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.10427363
• LogD (pH = 7.4): 0.05037916
• Log P: 0.052878547
• Molar Refractivity: 94.3434 cm^3
• Polarizability: 35.603127 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.53
• LOG S: -1.25
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 3