methyl 5-[(1-ethyl-1H-imidazol-5-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 493827
• Molecular Formular: C15H21N5O2
• Molecular Mass: 303.35954
• Monoisotopic Mass: 303.16952494
• SMILES: c1(nn2c(c1)CN(Cc1n(cnc1)CC)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)Cc1cncn1CC
• InChI: InChI=1S/C15H21N5O2/c1-3-19-11-16-8-13(19)10-18-5-4-6-20-12(9-18)7-14(17-20)15(21)22-2/h7-8,11H,3-6,9-10H2,1-2H3
• InChIKey: CQTCDSABQGLGRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(1-ethyl-1H-imidazol-5-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(3-ethylimidazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[(1-ethyl-1H-imidazol-5-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): -1.4035236
• LogD (pH = 7.4): 0.2656794
• Log P: 0.4467541
• Molar Refractivity: 95.0215 cm^3
• Polarizability: 31.528679 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: 0.79
• LOG S: -1.08
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 5