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

• ChemBase ID: 568497
• Molecular Formular: C18H30N4O3
• Molecular Mass: 350.4558
• Monoisotopic Mass: 350.23179084
• SMILES: c12n(nc(c1)CCC(=O)NC1CCCC1)CCCN(C2)C[C@H](O)CO
• Canonical SMILES: OC[C@H](CN1CCCn2c(C1)cc(n2)CCC(=O)NC1CCCC1)O
• InChI: InChI=1S/C18H30N4O3/c23-13-17(24)12-21-8-3-9-22-16(11-21)10-15(20-22)6-7-18(25)19-14-4-1-2-5-14/h10,14,17,23-24H,1-9,11-13H2,(H,19,25)/t17-/m0/s1
• InChIKey: LNLIFKGSUGIGCH-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.985691
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.4005783
• LogD (pH = 7.4): -0.77725935
• Log P: -0.44183016
• Molar Refractivity: 107.1497 cm^3
• Polarizability: 37.217426 Å^3
• Polar Surface Area: 90.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.81
• LOG S: -2.37
• Polar Surface Area: 90.62 Å^2
• Rotatable Bonds: 7