1'-[(1-ethyl-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: 683143
• Molecular Formular: C21H32N6
• Molecular Mass: 368.51898
• Monoisotopic Mass: 368.26884505
• SMILES: C12(c3c([nH]cn3)CCN1CC=C(C)C)CCN(Cc1cn(nc1)CC)CC2
• Canonical SMILES: CCn1ncc(c1)CN1CCC2(CC1)N(CC=C(C)C)CCc1c2nc[nH]1
• InChI: InChI=1S/C21H32N6/c1-4-27-15-18(13-24-27)14-25-11-7-21(8-12-25)20-19(22-16-23-20)6-10-26(21)9-5-17(2)3/h5,13,15-16H,4,6-12,14H2,1-3H3,(H,22,23)
• InChIKey: VHPFKCNYQVBVLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[(1-ethyl-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-ethylpyrazol-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-ethyl-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: 12.955208
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.770819
• LogD (pH = 7.4): 0.7655438
• Log P: 1.734173
• Molar Refractivity: 123.2045 cm^3
• Polarizability: 42.36233 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.58
• LOG S: -2.23
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 5