1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 340030
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: n1(nnnc1C)c1cc(C(=O)N2CCC(c3cc(n[nH]3)C(C)C)CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1nnnc1C)N1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C20H25N7O/c1-13(2)18-12-19(23-22-18)15-7-9-26(10-8-15)20(28)16-5-4-6-17(11-16)27-14(3)21-24-25-27/h4-6,11-13,15H,7-10H2,1-3H3,(H,22,23)
• InChIKey: CNFYUEFKZLEBQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 4-(5-isopropyl-2H-pyrazol-3-yl)-1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine
• Synonyms: 4-(3-isopropyl-1H-pyrazol-5-yl)-1-[3-(5-methyl-1H-tetrazol-1-yl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.736057
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2232463
• LogD (pH = 7.4): 2.2240303
• Log P: 2.2240403
• Molar Refractivity: 110.5258 cm^3
• Polarizability: 40.583473 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: 1.6
• LOG S: -3.33
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 4