1-[(2E)-3-phenylprop-2-en-1-yl]-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine

• ChemBase ID: 575782
• Molecular Formular: C21H29N5
• Molecular Mass: 351.48846
• Monoisotopic Mass: 351.24229595
• SMILES: n1n2c(cc1CN1CCN(CC1)C/C=C/c1ccccc1)CNCCC2
• Canonical SMILES: c1ccc(cc1)/C=C/CN1CCN(CC1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C21H29N5/c1-2-6-19(7-3-1)8-4-10-24-12-14-25(15-13-24)18-20-16-21-17-22-9-5-11-26(21)23-20/h1-4,6-8,16,22H,5,9-15,17-18H2/b8-4+
• InChIKey: FAIAERUNNUEKOP-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2E)-3-phenylprop-2-en-1-yl]-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine
• IUPAC Traditional name: 1-[(2E)-3-phenylprop-2-en-1-yl]-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazine
• Synonyms: 2-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8163567
• LogD (pH = 7.4): 0.40958235
• Log P: 1.9722676
• Molar Refractivity: 119.9851 cm^3
• Polarizability: 41.73408 Å^3
• Polar Surface Area: 36.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.63
• LOG S: -1.29
• Polar Surface Area: 36.33 Å^2
• Rotatable Bonds: 5