1-phenyl-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)piperidin-4-amine

• ChemBase ID: 539411
• Molecular Formular: C22H33N5
• Molecular Mass: 367.53092
• Monoisotopic Mass: 367.27359608
• SMILES: c12n(nc(c1)CNC1CCN(CC1)c1ccccc1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H33N5/c1-2-11-25-12-6-13-27-22(18-25)16-20(24-27)17-23-19-9-14-26(15-10-19)21-7-4-3-5-8-21/h3-5,7-8,16,19,23H,2,6,9-15,17-18H2,1H3
• InChIKey: KROQQRAYXNBXEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)piperidin-4-amine
• IUPAC Traditional name: 1-phenyl-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)piperidin-4-amine
• Synonyms: 1-phenyl-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0175307
• LogD (pH = 7.4): 0.43591687
• Log P: 2.588016
• Molar Refractivity: 124.226 cm^3
• Polarizability: 43.343998 Å^3
• Polar Surface Area: 36.33 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: 2.53
• LOG S: -3.03
• Polar Surface Area: 36.33 Å^2
• Rotatable Bonds: 6