1-[1'-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase ID: 795261
• Molecular Formular: C21H30N6O2
• Molecular Mass: 398.5019
• Monoisotopic Mass: 398.24302423
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3C(=O)CC)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)CC
• InChI: InChI=1S/C21H30N6O2/c1-4-9-27-15(3)16(13-24-27)20(29)25-11-7-21(8-12-25)19-17(22-14-23-19)6-10-26(21)18(28)5-2/h13-14H,4-12H2,1-3H3,(H,22,23)
• InChIKey: JNVVEAGTISQJDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1'-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC Traditional name: 1-[1'-(5-methyl-1-propylpyrazole-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• Synonyms: 1'-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07556229
• LogD (pH = 7.4): 0.3669417
• Log P: 0.37903658
• Molar Refractivity: 122.9872 cm^3
• Polarizability: 41.786163 Å^3
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.58
• LOG S: -2.6
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 4