3-[5-(1H-imidazol-4-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase ID: 475494
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c12n(nc(c1)CCC(=O)N1CCOCC1)CCCN(C2)Cc1nc[nH]c1
• Canonical SMILES: O=C(N1CCOCC1)CCc1nn2c(c1)CN(CCC2)Cc1c[nH]cn1
• InChI: InChI=1S/C18H26N6O2/c25-18(23-6-8-26-9-7-23)3-2-15-10-17-13-22(4-1-5-24(17)21-15)12-16-11-19-14-20-16/h10-11,14H,1-9,12-13H2,(H,19,20)
• InChIKey: ZDSUEUANDLFJMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(1H-imidazol-4-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 3-[5-(1H-imidazol-4-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(morpholin-4-yl)propan-1-one
• Synonyms: 5-(1H-imidazol-4-ylmethyl)-2-[3-(4-morpholinyl)-3-oxopropyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.908476
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.472668
• LogD (pH = 7.4): -0.9843488
• Log P: -0.78344446
• Molar Refractivity: 109.4981 cm^3
• Polarizability: 37.55438 Å^3
• Polar Surface Area: 79.28 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: -1.16
• LOG S: -2.13
• Polar Surface Area: 79.28 Å^2
• Rotatable Bonds: 5