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

• ChemBase ID: 384887
• Molecular Formular: C22H36N6
• Molecular Mass: 384.56144
• Monoisotopic Mass: 384.30014518
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(Cc1c(nn(c1)CCC)C)CC2
• Canonical SMILES: CCCn1nc(c(c1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C)C
• InChI: InChI=1S/C22H36N6/c1-5-9-28-15-19(18(4)25-28)14-26-11-7-22(8-12-26)21-20(23-16-24-21)6-10-27(22)13-17(2)3/h15-17H,5-14H2,1-4H3,(H,23,24)
• InChIKey: LZRMFNVYNBINGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-[(3-methyl-1-propylpyrazol-4-yl)methyl]-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-isobutyl-1'-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4147415
• LogD (pH = 7.4): 1.2643285
• Log P: 2.2711227
• Molar Refractivity: 126.946 cm^3
• Polarizability: 44.363937 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.35
• LOG S: -3.0
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 6