(1R,9S)-5-amino-3-(1-phenyl-1H-pyrazol-4-yl)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile

• ChemBase ID: 406434
• Molecular Formular: C20H18N6
• Molecular Mass: 342.39712
• Monoisotopic Mass: 342.15929461
• SMILES: c1(c2c(c(nc3c2[C@@H]2N[C@H](C3)CC2)N)C#N)cn(nc1)c1ccccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnn(c1)c1ccccc1)[C@H]1CC[C@@H](C2)N1
• InChI: InChI=1S/C20H18N6/c21-9-15-18(12-10-23-26(11-12)14-4-2-1-3-5-14)19-16-7-6-13(24-16)8-17(19)25-20(15)22/h1-5,10-11,13,16,24H,6-8H2,(H2,22,25)/t13-,16+/m0/s1
• InChIKey: GEUZFOKHNSJIKG-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-5-amino-3-(1-phenyl-1H-pyrazol-4-yl)-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2(7),3,5-triene-4-carbonitrile
• IUPAC Traditional name: (1R,9S)-5-amino-3-(1-phenylpyrazol-4-yl)-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2(7),3,5-triene-4-carbonitrile
• Synonyms: (5R*,8S*)-2-amino-4-(1-phenyl-1H-pyrazol-4-yl)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.401287
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9615895
• LogD (pH = 7.4): -0.36193123
• Log P: 2.2636373
• Molar Refractivity: 100.9957 cm^3
• Polarizability: 39.668484 Å^3
• Polar Surface Area: 92.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.53
• LOG S: -3.11
• Polar Surface Area: 92.55 Å^2
• Rotatable Bonds: 2