N-[3-(1H-imidazol-1-yl)propyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase ID: 639742
• Molecular Formular: C16H24N6O
• Molecular Mass: 316.40136
• Monoisotopic Mass: 316.20115942
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCCCn1cncc1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCCCn1cncc1
• InChI: InChI=1S/C16H24N6O/c23-16(19-6-2-8-21-10-7-18-13-21)4-3-14-11-15-12-17-5-1-9-22(15)20-14/h7,10-11,13,17H,1-6,8-9,12H2,(H,19,23)
• InChIKey: GNEJFHJAMHNFTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.533596
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.3209286
• LogD (pH = 7.4): -2.2353318
• Log P: -0.8922564
• Molar Refractivity: 99.9929 cm^3
• Polarizability: 33.891186 Å^3
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.35
• LOG S: -1.67
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 7