1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-methyl-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase ID: 852461
• Molecular Formular: C20H27N7O2
• Molecular Mass: 397.47408
• Monoisotopic Mass: 397.22262314
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)C(Cn1ncnc1)C)CC2
• Canonical SMILES: O=C(C(Cn1cncn1)C)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C20H27N7O2/c1-14(10-26-13-21-11-24-26)18(28)25-8-5-20(6-9-25)17-16(22-12-23-17)4-7-27(20)19(29)15-2-3-15/h11-15H,2-10H2,1H3,(H,22,23)
• InChIKey: QLSPZVHNXDEEHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-methyl-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: 5-(cyclopropylcarbonyl)-1'-[2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349971
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1615103
• LogD (pH = 7.4): -0.7188122
• Log P: -0.7067149
• Molar Refractivity: 118.6136 cm^3
• Polarizability: 40.573566 Å^3
• Polar Surface Area: 100.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.61
• LOG S: -2.89
• Polar Surface Area: 100.01 Å^2
• Rotatable Bonds: 4