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

• ChemBase ID: 535933
• Molecular Formular: C19H30N4O
• Molecular Mass: 330.4677
• Monoisotopic Mass: 330.2419616
• SMILES: c12n(nc(c1)CCC(=O)NC1CCCC1)CCCN(C2)C/C=C/C
• Canonical SMILES: C/C=C/CN1CCCn2c(C1)cc(n2)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C19H30N4O/c1-2-3-11-22-12-6-13-23-18(15-22)14-17(21-23)9-10-19(24)20-16-7-4-5-8-16/h2-3,14,16H,4-13,15H2,1H3,(H,20,24)/b3-2+
• InChIKey: BMHMQILDBYFWPR-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}-N-cyclopentylpropanamide
• IUPAC Traditional name: 3-{5-[(2E)-but-2-en-1-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-cyclopentylpropanamide
• Synonyms: 3-{5-[(2E)-2-buten-1-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-cyclopentylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.609962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43128428
• LogD (pH = 7.4): 1.3278744
• Log P: 1.9964917
• Molar Refractivity: 109.7311 cm^3
• Polarizability: 37.551777 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.74
• LOG S: -3.1
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6