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

• ChemBase ID: 776509
• Molecular Formular: C19H17ClN6
• Molecular Mass: 364.83148
• Monoisotopic Mass: 364.12032225
• SMILES: c1(nn(c2c1c(Cl)ccc2)C)c1c(c(nc2c1[C@@H]1N[C@H](C2)CC1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1nn(c3c1c(Cl)ccc3)C)[C@H]1CC[C@@H](C2)N1
• InChI: InChI=1S/C19H17ClN6/c1-26-14-4-2-3-11(20)16(14)18(25-26)15-10(8-21)19(22)24-13-7-9-5-6-12(23-9)17(13)15/h2-4,9,12,23H,5-7H2,1H3,(H2,22,24)/t9-,12+/m0/s1
• InChIKey: SFFKCDDXDMPREJ-JOYOIKCWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.182154
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.60865766
• LogD (pH = 7.4): 0.028517963
• Log P: 2.614452
• Molar Refractivity: 112.2979 cm^3
• Polarizability: 40.516094 Å^3
• Polar Surface Area: 92.55 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.89
• LOG S: -3.58
• Polar Surface Area: 92.55 Å^2
• Rotatable Bonds: 1