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

• ChemBase ID: 678598
• Molecular Formular: C18H25N7O2S
• Molecular Mass: 403.5018
• Monoisotopic Mass: 403.17904408
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)CSc1nc(n[nH]1)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CSc1[nH]nc(n1)C)nc[nH]2
• InChI: InChI=1S/C18H25N7O2S/c1-3-14(26)25-7-4-13-16(20-11-19-13)18(25)5-8-24(9-6-18)15(27)10-28-17-21-12(2)22-23-17/h11H,3-10H2,1-2H3,(H,19,20)(H,21,22,23)
• InChIKey: QKOZBPDUPDTAON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.310318
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.69465977
• LogD (pH = 7.4): -0.27251697
• Log P: -0.21097271
• Molar Refractivity: 108.3556 cm^3
• Polarizability: 40.62529 Å^3
• Polar Surface Area: 110.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.45
• LOG S: -2.53
• Polar Surface Area: 110.87 Å^2
• Rotatable Bonds: 4