2-methyl-6-[2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]phenol

• ChemBase ID: 626200
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(c(ccc1)C)O)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1cc2n(n1)CCCN(C2)C(=O)c1cccc(c1O)C)N1CCOCC1
• InChI: InChI=1S/C20H24N4O4/c1-14-4-2-5-16(18(14)25)19(26)23-6-3-7-24-15(13-23)12-17(21-24)20(27)22-8-10-28-11-9-22/h2,4-5,12,25H,3,6-11,13H2,1H3
• InChIKey: SKFZVTOUJUNHGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]phenol
• IUPAC Traditional name: 2-methyl-6-[2-(morpholine-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]phenol
• Synonyms: 2-methyl-6-{[2-(morpholin-4-ylcarbonyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.547067
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5568179
• LogD (pH = 7.4): 1.5275143
• Log P: 1.5572057
• Molar Refractivity: 115.8161 cm^3
• Polarizability: 38.80789 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.57
• LOG S: -1.91
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 2