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

• ChemBase ID: 575372
• Molecular Formular: C23H33N5
• Molecular Mass: 379.54162
• Monoisotopic Mass: 379.27359608
• SMILES: c12n(nc(c1)CN1CCN(CCC1)C)CCCN(C2)C/C=C/c1ccccc1
• Canonical SMILES: CN1CCCN(CC1)Cc1cc2n(n1)CCCN(C2)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H33N5/c1-25-11-6-13-27(17-16-25)19-22-18-23-20-26(14-7-15-28(23)24-22)12-5-10-21-8-3-2-4-9-21/h2-5,8-10,18H,6-7,11-17,19-20H2,1H3/b10-5+
• InChIKey: SOQWRZDLQSPOIK-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.8395374
• LogD (pH = 7.4): 0.5164032
• Log P: 2.4152753
• Molar Refractivity: 130.1452 cm^3
• Polarizability: 45.426075 Å^3
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.75
• LOG S: -2.45
• Polar Surface Area: 27.54 Å^2
• Rotatable Bonds: 5