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

• ChemBase ID: 329512
• Molecular Formular: C17H26N4O
• Molecular Mass: 302.41454
• Monoisotopic Mass: 302.21066147
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)C/C=C/C
• Canonical SMILES: C/C=C/CN1CCCn2c(C1)cc(n2)CCC(=O)NC1CC1
• InChI: InChI=1S/C17H26N4O/c1-2-3-9-20-10-4-11-21-16(13-20)12-15(19-21)7-8-17(22)18-14-5-6-14/h2-3,12,14H,4-11,13H2,1H3,(H,18,22)/b3-2+
• InChIKey: MKKDGLSHADKWDO-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-cyclopropylpropanamide
• 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-cyclopropylpropanamide
• Synonyms: 3-{5-[(2E)-2-buten-1-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-cyclopropylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.498709
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3204216
• LogD (pH = 7.4): 0.43873712
• Log P: 1.1073543
• Molar Refractivity: 100.5291 cm^3
• Polarizability: 33.8676 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: 0.61
• LOG S: -1.93
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6