2-methoxy-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyridine-3-carboxamide

• ChemBase ID: 649935
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: C(=O)(c1c(nccc1)OC)N[C@@H]1CC[C@@H](n2cnnc2)CC1
• Canonical SMILES: COc1ncccc1C(=O)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C15H19N5O2/c1-22-15-13(3-2-8-16-15)14(21)19-11-4-6-12(7-5-11)20-9-17-18-10-20/h2-3,8-12H,4-7H2,1H3,(H,19,21)/t11-,12-
• InChIKey: LPISIBMAEFXXRF-HAQNSBGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-methoxy-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]pyridine-3-carboxamide
• Synonyms: 2-methoxy-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.219565
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.31547758
• LogD (pH = 7.4): 0.31580058
• Log P: 0.3158053
• Molar Refractivity: 83.201 cm^3
• Polarizability: 30.602709 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.71
• LOG S: -2.0
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 4