methyl 5-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 850350
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(nn2c(c1)CN(Cc1n(ccc1)c1cnccc1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C19H21N5O2/c1-26-19(25)18-11-17-14-22(8-4-10-24(17)21-18)13-16-6-3-9-23(16)15-5-2-7-20-12-15/h2-3,5-7,9,11-12H,4,8,10,13-14H2,1H3
• InChIKey: FFRVXONSSONQFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[1-(pyridin-3-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-3-yl)pyrrol-2-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[(1-pyridin-3-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): 0.05382318
• LogD (pH = 7.4): 1.5855473
• Log P: 1.7285863
• Molar Refractivity: 120.0169 cm^3
• Polarizability: 38.168293 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