N-cyclohexyl-3-{4-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazol-1-yl}propanamide

• ChemBase ID: 646749
• Molecular Formular: C17H26N6O
• Molecular Mass: 330.42794
• Monoisotopic Mass: 330.21680948
• SMILES: c1(c2nnn(c2)CCC(=O)NC2CCCCC2)cn(nc1)C(C)C
• Canonical SMILES: O=C(NC1CCCCC1)CCn1nnc(c1)c1cnn(c1)C(C)C
• InChI: InChI=1S/C17H26N6O/c1-13(2)23-11-14(10-18-23)16-12-22(21-20-16)9-8-17(24)19-15-6-4-3-5-7-15/h10-13,15H,3-9H2,1-2H3,(H,19,24)
• InChIKey: VEIHWWJVLBBLRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-{4-[1-(propan-2-yl)-1H-pyrazol-4-yl]-1H-1,2,3-triazol-1-yl}propanamide
• IUPAC Traditional name: N-cyclohexyl-3-[4-(1-isopropylpyrazol-4-yl)-1,2,3-triazol-1-yl]propanamide
• Synonyms: N-cyclohexyl-3-[4-(1-isopropyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.375911
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1855218
• LogD (pH = 7.4): 2.1855485
• Log P: 2.1855488
• Molar Refractivity: 114.6705 cm^3
• Polarizability: 36.526844 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -2.89
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6