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

• ChemBase ID: 785726
• Molecular Formular: C19H25N7O2
• Molecular Mass: 383.4475
• Monoisotopic Mass: 383.20697308
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)C(n1ncnc1)C)CC2
• Canonical SMILES: O=C(C(n1cncn1)C)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C19H25N7O2/c1-13(26-12-20-10-23-26)17(27)24-8-5-19(6-9-24)16-15(21-11-22-16)4-7-25(19)18(28)14-2-3-14/h10-14H,2-9H2,1H3,(H,21,22)
• InChIKey: DVTYIQKYGUCURF-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-(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-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: 5-(cyclopropylcarbonyl)-1'-[2-(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): -1.3726947
• LogD (pH = 7.4): -0.9300464
• Log P: -0.91794974
• Molar Refractivity: 113.8336 cm^3
• Polarizability: 38.74146 Å^3
• Polar Surface Area: 100.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.78
• LOG S: -2.64
• Polar Surface Area: 100.01 Å^2
• Rotatable Bonds: 3