3-({2-[(4aS,8aR)-decahydroisoquinolin-2-ylmethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)benzonitrile

• ChemBase ID: 595790
• Molecular Formular: C25H33N5
• Molecular Mass: 403.56302
• Monoisotopic Mass: 403.27359608
• SMILES: c12n(nc(c1)CN1C[C@H]3[C@H](CC1)CCCC3)CCCN(C2)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCCn2c(C1)cc(n2)CN1CC[C@H]2[C@H](C1)CCCC2
• InChI: InChI=1S/C25H33N5/c26-15-20-5-3-6-21(13-20)16-28-10-4-11-30-25(19-28)14-24(27-30)18-29-12-9-22-7-1-2-8-23(22)17-29/h3,5-6,13-14,22-23H,1-2,4,7-12,16-19H2/t22-,23-/m0/s1
• InChIKey: CQZPUUWQUNXAFH-GOTSBHOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[(4aS,8aR)-decahydroisoquinolin-2-ylmethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)benzonitrile
• IUPAC Traditional name: 3-({2-[(4aS,8aR)-octahydro-1H-isoquinolin-2-ylmethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}methyl)benzonitrile
• Synonyms: 3-{[2-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinylmethyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.71783036
• LogD (pH = 7.4): 2.6339679
• Log P: 3.682146
• Molar Refractivity: 133.1947 cm^3
• Polarizability: 46.980816 Å^3
• Polar Surface Area: 48.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.06
• LOG S: -4.01
• Polar Surface Area: 48.09 Å^2
• Rotatable Bonds: 4