6-methyl-2-{[2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}pyridin-3-ol

• ChemBase ID: 735933
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(nn2c(c1)CN(Cc1nc(ccc1O)C)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: Cc1ccc(c(n1)CN1CCCn2c(C1)cc(n2)C(=O)N1CCOCC1)O
• InChI: InChI=1S/C19H25N5O3/c1-14-3-4-18(25)17(20-14)13-22-5-2-6-24-15(12-22)11-16(21-24)19(26)23-7-9-27-10-8-23/h3-4,11,25H,2,5-10,12-13H2,1H3
• InChIKey: YFXAXLFREGKAEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-{[2-(morpholine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}pyridin-3-ol
• IUPAC Traditional name: 6-methyl-2-{[2-(morpholine-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]methyl}pyridin-3-ol
• Synonyms: 6-methyl-2-{[2-(morpholin-4-ylcarbonyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]methyl}pyridin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.347232
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8752843
• LogD (pH = 7.4): -0.04964961
• Log P: 0.03235829
• Molar Refractivity: 112.3582 cm^3
• Polarizability: 38.334934 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.44
• LOG S: -2.28
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3