5-chloro-2-(2-{[3-(2-phenylethyl)-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: 761219
• Molecular Formular: C24H25ClN6
• Molecular Mass: 432.9485
• Monoisotopic Mass: 432.18292251
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1n(c3ncc(cc3)Cl)ccc1)CC2
• Canonical SMILES: Clc1ccc(nc1)n1cccc1CN1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C24H25ClN6/c25-20-9-11-22(26-17-20)30-13-4-7-21(30)18-29-14-12-24-28-27-23(31(24)16-15-29)10-8-19-5-2-1-3-6-19/h1-7,9,11,13,17H,8,10,12,14-16,18H2
• InChIKey: RHQOSNQWCNSOOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(2-{[3-(2-phenylethyl)-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: 5-chloro-2-(2-{[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}pyrrol-1-yl)pyridine
• Synonyms: 7-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-(2-phenylethyl)-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): 2.1208622
• LogD (pH = 7.4): 3.788774
• Log P: 4.186847
• Molar Refractivity: 135.6933 cm^3
• Polarizability: 47.10192 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.29
• LOG S: -5.73
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 6