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

• ChemBase ID: 690593
• Molecular Formular: C19H24N6S
• Molecular Mass: 368.49906
• Monoisotopic Mass: 368.1783158
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1sc(c3n[nH]cc3)cc1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1ccc(s1)c1n[nH]cc1)nc[nH]2
• InChI: InChI=1S/C19H24N6S/c1-24-9-5-16-18(21-13-20-16)19(24)6-10-25(11-7-19)12-14-2-3-17(26-14)15-4-8-22-23-15/h2-4,8,13H,5-7,9-12H2,1H3,(H,20,21)(H,22,23)
• InChIKey: CFEOGCFVLPOLLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1'-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-methyl-1'-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-methyl-1'-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 105.5599 cm^3
• Polarizability: 41.250183 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.939675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1548092
• LogD (pH = 7.4): 0.15761682
• Log P: 1.8351061

供应商提供(Chembridge)

• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: 1.3
• LOG S: -1.99