3-methyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide

• ChemBase ID: 776203
• Molecular Formular: C15H18N8O
• Molecular Mass: 326.35642
• Monoisotopic Mass: 326.16035724
• SMILES: n1nc2c(n1C)ncc(C(=O)N[C@@H]1CC[C@@H](n3cnnc3)CC1)c2
• Canonical SMILES: O=C(c1cnc2c(c1)nnn2C)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C15H18N8O/c1-22-14-13(20-21-22)6-10(7-16-14)15(24)19-11-2-4-12(5-3-11)23-8-17-18-9-23/h6-9,11-12H,2-5H2,1H3,(H,19,24)/t11-,12-
• InChIKey: IOKFLUPSZAVEBB-HAQNSBGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide
• IUPAC Traditional name: 3-methyl-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide
• Synonyms: 3-methyl-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.262947
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.30206937
• LogD (pH = 7.4): -0.30180988
• Log P: -0.3018065
• Molar Refractivity: 99.593 cm^3
• Polarizability: 32.643085 Å^3
• Polar Surface Area: 103.41 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: -0.6
• LOG S: -2.38
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 3