2-(2-{[3-(propan-2-yl)-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: 763928
• Molecular Formular: C19H24N6
• Molecular Mass: 336.43406
• Monoisotopic Mass: 336.2062448
• SMILES: n12c(nnc1CCN(Cc1n(c3ncccc3)ccc1)CC2)C(C)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)Cc1cccn1c1ccccn1)C
• InChI: InChI=1S/C19H24N6/c1-15(2)19-22-21-18-8-11-23(12-13-25(18)19)14-16-6-5-10-24(16)17-7-3-4-9-20-17/h3-7,9-10,15H,8,11-14H2,1-2H3
• InChIKey: BHXXJYJPKCDCGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[3-(propan-2-yl)-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-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)pyrrol-1-yl]pyridine
• Synonyms: 3-isopropyl-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): 0.5124233
• LogD (pH = 7.4): 2.1713092
• Log P: 2.547416
• Molar Refractivity: 110.767 cm^3
• Polarizability: 37.557983 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: 1.53
• LOG S: -3.5
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 3