5-(methoxymethyl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}furan-2-carboxamide

• ChemBase ID: 391063
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: c12n(nc(c1)CNC(=O)c1oc(cc1)COC)CCCN(C2)CC(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nn2c(c1)CN(CCC2)CC(C)C
• InChI: InChI=1S/C19H28N4O3/c1-14(2)11-22-7-4-8-23-16(12-22)9-15(21-23)10-20-19(24)18-6-5-17(26-18)13-25-3/h5-6,9,14H,4,7-8,10-13H2,1-3H3,(H,20,24)
• InChIKey: UJQCRMMSUJFOHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxymethyl)-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: 5-(methoxymethyl)-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}furan-2-carboxamide
• Synonyms: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-5-(methoxymethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.68451
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7332904
• LogD (pH = 7.4): 0.020108875
• Log P: 1.1315277
• Molar Refractivity: 111.9232 cm^3
• Polarizability: 38.113773 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.27
• LOG S: -2.91
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 7