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

• ChemBase ID: 466404
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N2CCC(c3cc(n[nH]3)C(C)C)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)N1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C20H25N7O/c1-14(2)18-11-19(23-22-18)16-7-9-26(10-8-16)20(28)17-5-3-15(4-6-17)12-27-13-21-24-25-27/h3-6,11,13-14,16H,7-10,12H2,1-2H3,(H,22,23)
• InChIKey: FFUGLVWXQRACCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.736057
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1666965
• LogD (pH = 7.4): 2.16748
• Log P: 2.1674902
• Molar Refractivity: 121.2394 cm^3
• Polarizability: 39.91933 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.56
• LOG S: -3.3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 5