1'-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 700766
• Molecular Formular: C21H32N6
• Molecular Mass: 368.51898
• Monoisotopic Mass: 368.26884505
• SMILES: C12(c3c([nH]cn3)CCN1CC=C(C)C)CCN(Cc1c(nn(c1)C)C)CC2
• Canonical SMILES: CC(=CCN1CCc2c(C31CCN(CC3)Cc1cn(nc1C)C)nc[nH]2)C
• InChI: InChI=1S/C21H32N6/c1-16(2)5-9-27-10-6-19-20(23-15-22-19)21(27)7-11-26(12-8-21)14-18-13-25(4)24-17(18)3/h5,13,15H,6-12,14H2,1-4H3,(H,22,23)
• InChIKey: SWBVDFCZNBRHNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(3-methylbut-2-en-1-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955209
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0140224
• LogD (pH = 7.4): 0.5222995
• Log P: 1.5087353
• Molar Refractivity: 123.0474 cm^3
• Polarizability: 42.281208 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -2.17
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 4