5-chloro-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: 345441
• Molecular Formular: C19H23ClN6
• Molecular Mass: 370.87912
• Monoisotopic Mass: 370.16727245
• SMILES: n12c(nnc1CCN(Cc1n(c3ncc(cc3)Cl)ccc1)CC2)C(C)C
• Canonical SMILES: Clc1ccc(nc1)n1cccc1CN1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C19H23ClN6/c1-14(2)19-23-22-18-7-9-24(10-11-26(18)19)13-16-4-3-8-25(16)17-6-5-15(20)12-21-17/h3-6,8,12,14H,7,9-11,13H2,1-2H3
• InChIKey: HLGXQXBAYYPVIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-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: 5-chloro-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: 7-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-isopropyl-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): 1.1292802
• LogD (pH = 7.4): 2.7801151
• Log P: 3.1514606
• Molar Refractivity: 115.5718 cm^3
• Polarizability: 39.43219 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: 2.27
• LOG S: -4.28
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 3