2-(1H-1,3-benzodiazol-1-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide

• ChemBase ID: 596536
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n1(cnc2c1cccc2)C(C(=O)N[C@@H]1CC[C@@H](n2cnnc2)CC1)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C18H22N6O/c1-13(24-10-19-16-4-2-3-5-17(16)24)18(25)22-14-6-8-15(9-7-14)23-11-20-21-12-23/h2-5,10-15H,6-9H2,1H3,(H,22,25)/t13?,14-,15-
• InChIKey: GFPRQCHQJGUKNE-NJIVVBIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-yl)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]propanamide
• Synonyms: 2-(1H-benzimidazol-1-yl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.07044
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73073375
• LogD (pH = 7.4): 0.99068224
• Log P: 0.99579036
• Molar Refractivity: 95.7107 cm^3
• Polarizability: 37.143017 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.87
• LOG S: -2.41
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4