5-methyl-14-[4-(1H-pyrazol-1-ylmethyl)phenyl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase ID: 482323
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: n12c3c(nc1cc(cc2)C)CNC(=O)CC3c1ccc(Cn2nccc2)cc1
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(cc1)Cn1cccn1)n1c(n2)cc(cc1)C
• InChI: InChI=1S/C22H21N5O/c1-15-7-10-27-20(11-15)25-19-13-23-21(28)12-18(22(19)27)17-5-3-16(4-6-17)14-26-9-2-8-24-26/h2-11,18H,12-14H2,1H3,(H,23,28)
• InChIKey: HXXNOJIEPYKXDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-14-[4-(1H-pyrazol-1-ylmethyl)phenyl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC Traditional name: 5-methyl-14-[4-(pyrazol-1-ylmethyl)phenyl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• Synonyms: 9-methyl-5-[4-(1H-pyrazol-1-ylmethyl)phenyl]-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.018036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6478031
• LogD (pH = 7.4): 2.012274
• Log P: 2.0199242
• Molar Refractivity: 119.7516 cm^3
• Polarizability: 40.642147 Å^3
• Polar Surface Area: 64.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.58
• LOG S: -3.26
• Polar Surface Area: 64.22 Å^2
• Rotatable Bonds: 3