6-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-5,6,7,8-tetrahydro-1,6-naphthyridine

• ChemBase ID: 720386
• Molecular Formular: C16H21N5
• Molecular Mass: 283.37144
• Monoisotopic Mass: 283.1796957
• SMILES: n1n2c(cc1CN1Cc3c(CC1)nccc3)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CN1CCc2c(C1)cccn2
• InChI: InChI=1S/C16H21N5/c1-3-13-11-20(8-4-16(13)18-6-1)12-14-9-15-10-17-5-2-7-21(15)19-14/h1,3,6,9,17H,2,4-5,7-8,10-12H2
• InChIKey: MTWFNYGFOASYTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-5,6,7,8-tetrahydro-1,6-naphthyridine
• IUPAC Traditional name: 6-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-7,8-dihydro-5H-1,6-naphthyridine
• Synonyms: 2-(7,8-dihydro-1,6-naphthyridin-6(5H)-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.132942
• LogD (pH = 7.4): -1.0675101
• Log P: 0.3672719
• Molar Refractivity: 94.1913 cm^3
• Polarizability: 31.993477 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.51
• LOG S: 0.55
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 2