6-methyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide

• ChemBase ID: 566646
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c12c(c(C(=O)N[C@H]3CC[C@H](n4cnnc4)CC3)c3c(n1)CCC3)c(no2)C
• Canonical SMILES: O=C(c1c2CCCc2nc2c1c(C)no2)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C19H22N6O2/c1-11-16-17(14-3-2-4-15(14)23-19(16)27-24-11)18(26)22-12-5-7-13(8-6-12)25-9-20-21-10-25/h9-10,12-13H,2-8H2,1H3,(H,22,26)/t12-,13-
• InChIKey: MJWQOTWEXGTLHS-JOCQHMNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
• IUPAC Traditional name: 6-methyl-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
• Synonyms: 3-methyl-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-6,7-dihydro-5H-cyclopenta[b]isoxazolo[4,5-e]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.327829
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6426122
• LogD (pH = 7.4): 0.64287263
• Log P: 0.642876
• Molar Refractivity: 101.1955 cm^3
• Polarizability: 37.33192 Å^3
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.93
• LOG S: -2.67
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 3