1-(pyridin-3-ylmethyl)-4-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-1,4-diazepane

• ChemBase ID: 597012
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: n1(nnnc1)c1ccc(C(=O)N2CCN(Cc3cnccc3)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnn1)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C19H21N7O/c27-19(17-4-6-18(7-5-17)26-15-21-22-23-26)25-10-2-9-24(11-12-25)14-16-3-1-8-20-13-16/h1,3-8,13,15H,2,9-12,14H2
• InChIKey: HTLXGTKTEYOBCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-ylmethyl)-4-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-1,4-diazepane
• IUPAC Traditional name: 1-(pyridin-3-ylmethyl)-4-[4-(1,2,3,4-tetrazol-1-yl)benzoyl]-1,4-diazepane
• Synonyms: 1-(3-pyridinylmethyl)-4-[4-(1H-tetrazol-1-yl)benzoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.0944395
• LogD (pH = 7.4): 0.4601282
• Log P: 0.7225426
• Molar Refractivity: 105.2359 cm^3
• Polarizability: 39.0315 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.41
• LOG S: -1.51
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 4