methyl 5-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 455102
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(nn2c(c1)CN(Cc1n(c3ncccc3)ccc1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C19H21N5O2/c1-26-19(25)17-12-16-14-22(9-5-11-24(16)21-17)13-15-6-4-10-23(15)18-7-2-3-8-20-18/h2-4,6-8,10,12H,5,9,11,13-14H2,1H3
• InChIKey: MNHUAYQUZQISAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[(1-pyridin-2-yl-1H-pyrrol-2-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8321775
• LogD (pH = 7.4): 2.184304
• Log P: 2.3230438
• Molar Refractivity: 120.3304 cm^3
• Polarizability: 37.50026 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.16
• LOG S: -2.6
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 5