{1-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanol

• ChemBase ID: 724383
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)N1CCC(n2nnc(c2)CO)CC1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C18H20N6O2/c25-12-14-11-24(22-19-14)15-6-8-23(9-7-15)18(26)17-10-16(20-21-17)13-4-2-1-3-5-13/h1-5,10-11,15,25H,6-9,12H2,(H,20,21)
• InChIKey: CHWYDMABUDITHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanol
• IUPAC Traditional name: {1-[1-(5-phenyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methanol
• Synonyms: (1-{1-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)methanol

CALCULATED PROPERTIES

JChem

• Polarizability: 37.390434 Å^3
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.376957
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6994117
• LogD (pH = 7.4): 0.6950439
• Log P: 0.69948786
• Molar Refractivity: 108.334 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: -0.26
• LOG S: -2.86