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

• ChemBase ID: 696455
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: n1(cnnc1)[C@H]1CC[C@H](NC(=O)c2cc(n3nccc3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C18H20N6O/c25-18(14-3-1-4-17(11-14)24-10-2-9-21-24)22-15-5-7-16(8-6-15)23-12-19-20-13-23/h1-4,9-13,15-16H,5-8H2,(H,22,25)/t15-,16-
• InChIKey: DYYAVJCUUGVWJZ-WKILWMFISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.258456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1821905
• LogD (pH = 7.4): 1.182506
• Log P: 1.1825099
• Molar Refractivity: 96.9429 cm^3
• Polarizability: 36.00951 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: 0.97
• LOG S: -2.48
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4