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

• ChemBase ID: 756989
• Molecular Formular: C19H23N7O
• Molecular Mass: 365.43222
• Monoisotopic Mass: 365.19640839
• SMILES: n1nn(cn1)CCC(=O)N1CC(c2c(cn[nH]2)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1Cc1ccccc1)CCn1cnnn1
• InChI: InChI=1S/C19H23N7O/c27-18(8-10-26-14-21-23-24-26)25-9-4-7-16(13-25)19-17(12-20-22-19)11-15-5-2-1-3-6-15/h1-3,5-6,12,14,16H,4,7-11,13H2,(H,20,22)
• InChIKey: FXZKMVHKIVFGHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(4-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• Synonyms: 3-(4-benzyl-1H-pyrazol-5-yl)-1-[3-(1H-tetrazol-1-yl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806203
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2587682
• LogD (pH = 7.4): 1.258887
• Log P: 1.2588886
• Molar Refractivity: 116.0001 cm^3
• Polarizability: 38.380283 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.88
• LOG S: -3.47
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 6