N-cyclopropyl-3-[5-(1,3-dihydroxypropan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

• ChemBase ID: 357442
• Molecular Formular: C16H26N4O3
• Molecular Mass: 322.40264
• Monoisotopic Mass: 322.20049071
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)C(CO)CO
• Canonical SMILES: OCC(N1CCCn2c(C1)cc(n2)CCC(=O)NC1CC1)CO
• InChI: InChI=1S/C16H26N4O3/c21-10-15(11-22)19-6-1-7-20-14(9-19)8-13(18-20)4-5-16(23)17-12-2-3-12/h8,12,15,21-22H,1-7,9-11H2,(H,17,23)
• InChIKey: ADYRNXQIKVAHCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.643914
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.2649672
• LogD (pH = 7.4): -1.6527402
• Log P: -1.3309675
• Molar Refractivity: 97.9477 cm^3
• Polarizability: 33.548454 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: -0.64
• LOG S: -2.31
• Polar Surface Area: 90.62 Å^2
• Rotatable Bonds: 7