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

• ChemBase ID: 348613
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(c(C2CN(C(=O)CCn3c(ncc3)C)CCC2)[nH]nc1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1Cc1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C22H27N5O/c1-17-23-10-13-26(17)12-9-21(28)27-11-5-8-19(16-27)22-20(15-24-25-22)14-18-6-3-2-4-7-18/h2-4,6-7,10,13,15,19H,5,8-9,11-12,14,16H2,1H3,(H,24,25)
• InChIKey: NGZLHPLHSSODSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0951033
• LogD (pH = 7.4): 1.8639777
• Log P: 2.1076934
• Molar Refractivity: 110.8157 cm^3
• Polarizability: 41.87559 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.34
• LOG S: -3.95
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6