3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide

• ChemBase ID: 487511
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: n1(c(nc2c1nccc2)CCC(=O)N[C@H]1CC[C@H](n2cnnc2)CC1)C
• Canonical SMILES: O=C(N[C@@H]1CC[C@H](CC1)n1cnnc1)CCc1nc2c(n1C)nccc2
• InChI: InChI=1S/C18H23N7O/c1-24-16(23-15-3-2-10-19-18(15)24)8-9-17(26)22-13-4-6-14(7-5-13)25-11-20-21-12-25/h2-3,10-14H,4-9H2,1H3,(H,22,26)/t13-,14-
• InChIKey: KRJZEADDOVONQV-HDJSIYSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide
• IUPAC Traditional name: 3-{3-methylimidazo[4,5-b]pyridin-2-yl}-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]propanamide
• Synonyms: 3-(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.360548
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.04624482
• LogD (pH = 7.4): 0.046753403
• Log P: 0.046759892
• Molar Refractivity: 98.2619 cm^3
• Polarizability: 37.367363 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.13
• LOG S: -2.98
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 5