3-{5-[(2E)-but-2-en-1-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(4-hydroxypiperidin-1-yl)propan-1-one

• ChemBase ID: 372780
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: c12n(nc(c1)CCC(=O)N1CCC(CC1)O)CCCN(C2)C/C=C/C
• Canonical SMILES: C/C=C/CN1CCCn2c(C1)cc(n2)CCC(=O)N1CCC(CC1)O
• InChI: InChI=1S/C19H30N4O2/c1-2-3-9-21-10-4-11-23-17(15-21)14-16(20-23)5-6-19(25)22-12-7-18(24)8-13-22/h2-3,14,18,24H,4-13,15H2,1H3/b3-2+
• InChIKey: MPFHBEMIRTUZAW-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(2E)-but-2-en-1-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(4-hydroxypiperidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-{5-[(2E)-but-2-en-1-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-(4-hydroxypiperidin-1-yl)propan-1-one
• Synonyms: 1-(3-{5-[(2E)-2-buten-1-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoyl)-4-piperidinol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.6
• LOG S: -2.24
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 111.9389 cm^3
• Polarizability: 38.173645 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.177588
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2442505
• LogD (pH = 7.4): -0.48509175
• Log P: 0.1835254