3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one

• ChemBase ID: 526721
• Molecular Formular: C21H30N6O2
• Molecular Mass: 398.5019
• Monoisotopic Mass: 398.24302423
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)CCc1n[nH]c(c1C)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CCc1n[nH]c(c1C)C)nc[nH]2
• InChI: InChI=1S/C21H30N6O2/c1-4-18(28)27-10-7-17-20(23-13-22-17)21(27)8-11-26(12-9-21)19(29)6-5-16-14(2)15(3)24-25-16/h13H,4-12H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: IPGRWEQDWWFCGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• IUPAC Traditional name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-{5-propanoyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• Synonyms: 1'-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349795
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2666924
• LogD (pH = 7.4): 0.1760042
• Log P: 0.18810156
• Molar Refractivity: 111.7684 cm^3
• Polarizability: 41.99354 Å^3
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.22
• LOG S: -3.15
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 4