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

• ChemBase ID: 505867
• Molecular Formular: C22H22N6
• Molecular Mass: 370.45028
• Monoisotopic Mass: 370.19059473
• SMILES: n12c(nnc1CCN(Cc1n(c3ncccc3)ccc1)CC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nnc2n1CCN(CC2)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C22H22N6/c1-2-7-18(8-3-1)22-25-24-21-11-14-26(15-16-28(21)22)17-19-9-6-13-27(19)20-10-4-5-12-23-20/h1-10,12-13H,11,14-17H2
• InChIKey: SNISDUAANNACQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)-1H-pyrrol-1-yl]pyridine
• IUPAC Traditional name: 2-[2-({3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)pyrrol-1-yl]pyridine
• Synonyms: 3-phenyl-7-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1369174
• LogD (pH = 7.4): 2.8081565
• Log P: 3.2055995
• Molar Refractivity: 132.2265 cm^3
• Polarizability: 42.400112 Å^3
• Polar Surface Area: 51.77 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: 2.43
• LOG S: -4.11
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 4