propyl 2-(5-methoxy-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate

• ChemBase ID: 644946
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c1(c2nc3c([nH]2)ccc(c3)OC)nn2c(c1)CN(C(=O)OCCC)CCC2
• Canonical SMILES: CCCOC(=O)N1CCCn2c(C1)cc(n2)c1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C19H23N5O3/c1-3-9-27-19(25)23-7-4-8-24-13(12-23)10-17(22-24)18-20-15-6-5-14(26-2)11-16(15)21-18/h5-6,10-11H,3-4,7-9,12H2,1-2H3,(H,20,21)
• InChIKey: NPLWYOPVGKALIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2-(5-methoxy-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• IUPAC Traditional name: propyl 2-(5-methoxy-1H-1,3-benzodiazol-2-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxylate
• Synonyms: propyl 2-(5-methoxy-1H-benzimidazol-2-yl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.545535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3780854
• LogD (pH = 7.4): 2.4148939
• Log P: 2.4156618
• Molar Refractivity: 121.5487 cm^3
• Polarizability: 40.1456 Å^3
• Polar Surface Area: 85.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.79
• LOG S: -5.13
• Polar Surface Area: 85.27 Å^2
• Rotatable Bonds: 5