1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase ID: 544694
• Molecular Formular: C14H21N7O
• Molecular Mass: 303.36284
• Monoisotopic Mass: 303.18075833
• SMILES: n1(nnnc1)CC(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)C(C)C)Cn1cnnn1
• InChI: InChI=1S/C14H21N7O/c1-10(2)12-7-13(17-16-12)11-3-5-20(6-4-11)14(22)8-21-9-15-18-19-21/h7,9-11H,3-6,8H2,1-2H3,(H,16,17)
• InChIKey: XHOIJEIVGFLJIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-(1,2,3,4-tetrazol-1-yl)ethanone
• Synonyms: 4-(3-isopropyl-1H-pyrazol-5-yl)-1-(1H-tetrazol-1-ylacetyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.736057
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.26262388
• LogD (pH = 7.4): 0.26340738
• Log P: 0.26341742
• Molar Refractivity: 95.4552 cm^3
• Polarizability: 30.667486 Å^3
• Polar Surface Area: 92.59 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: 1.04
• LOG S: -2.3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 4