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

• ChemBase ID: 615500
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: c12n(nc(c1)CN1CCCC1)CCCN(C(=O)CC1NCCOC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CN1CCCC1)CC1COCCN1
• InChI: InChI=1S/C18H29N5O2/c24-18(11-16-14-25-9-4-19-16)22-7-3-8-23-17(13-22)10-15(20-23)12-21-5-1-2-6-21/h10,16,19H,1-9,11-14H2
• InChIKey: RJXWWQMZDKMJDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-3-yl)-1-[2-(pyrrolidin-1-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one
• IUPAC Traditional name: 2-(morpholin-3-yl)-1-[2-(pyrrolidin-1-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
• Synonyms: 5-(3-morpholinylacetyl)-2-(1-pyrrolidinylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.928584
• LogD (pH = 7.4): -1.5577673
• Log P: -0.60677105
• Molar Refractivity: 107.6891 cm^3
• Polarizability: 37.531414 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.48
• LOG S: -1.78
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4