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

• ChemBase ID: 837816
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)N2CCN(Cc3cnccc3)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1nc[nH]n1)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H22N6O/c27-20(18-6-4-17(5-7-18)19-22-15-23-24-19)26-10-2-9-25(11-12-26)14-16-3-1-8-21-13-16/h1,3-8,13,15H,2,9-12,14H2,(H,22,23,24)
• InChIKey: UZVIXNNJFCUCSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.443392
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.15911572
• LogD (pH = 7.4): 1.3633313
• Log P: 1.6043632
• Molar Refractivity: 116.5736 cm^3
• Polarizability: 39.89881 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.64
• LOG S: -1.09
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4