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

• ChemBase ID: 854394
• Molecular Formular: C14H21N7O
• Molecular Mass: 303.36284
• Monoisotopic Mass: 303.18075833
• SMILES: n1n[nH]c(n1)CC(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)C(C)C)Cc1nnn[nH]1
• InChI: InChI=1S/C14H21N7O/c1-9(2)11-7-12(16-15-11)10-3-5-21(6-4-10)14(22)8-13-17-19-20-18-13/h7,9-10H,3-6,8H2,1-2H3,(H,15,16)(H,17,18,19,20)
• InChIKey: GFLXMCKBVFHIFY-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-5-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)ethanone
• Synonyms: 4-(3-isopropyl-1H-pyrazol-5-yl)-1-(1H-tetrazol-5-ylacetyl)piperidine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 103.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.2528152
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4398783
• LogD (pH = 7.4): -0.92259514
• Log P: 0.47201598
• Molar Refractivity: 84.9394 cm^3
• Polarizability: 30.666925 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 103.45 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: 0.72
• LOG S: -2.03