N-(2-hydroxyethyl)-5-[(2E)-3-phenylprop-2-en-1-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 568652
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(nn2c(c1)CN(C/C=C/c1ccccc1)CCC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CCC2)C/C=C/c1ccccc1
• InChI: InChI=1S/C19H24N4O2/c24-13-9-20-19(25)18-14-17-15-22(11-5-12-23(17)21-18)10-4-8-16-6-2-1-3-7-16/h1-4,6-8,14,24H,5,9-13,15H2,(H,20,25)/b8-4+
• InChIKey: MXMNDRRFAWQSJN-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-5-[(2E)-3-phenylprop-2-en-1-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-5-[(2E)-3-phenylprop-2-en-1-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-(2-hydroxyethyl)-5-[(2E)-3-phenylprop-2-en-1-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.021919
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.11086305
• LogD (pH = 7.4): 1.1475208
• Log P: 1.2553921
• Molar Refractivity: 111.1046 cm^3
• Polarizability: 37.312153 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.38
• LOG S: -2.86
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6