1-(propan-2-yl)-4-{1-[4-(1H-pyrazol-1-yl)butan-2-yl]-1H-imidazol-2-yl}piperidine

• ChemBase ID: 332750
• Molecular Formular: C18H29N5
• Molecular Mass: 315.45636
• Monoisotopic Mass: 315.24229595
• SMILES: c1(n(ccn1)C(CCn1nccc1)C)C1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)c1nccn1C(CCn1cccn1)C)C
• InChI: InChI=1S/C18H29N5/c1-15(2)21-11-6-17(7-12-21)18-19-9-14-23(18)16(3)5-13-22-10-4-8-20-22/h4,8-10,14-17H,5-7,11-13H2,1-3H3
• InChIKey: OTQZQGZBRAJOFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-4-{1-[4-(1H-pyrazol-1-yl)butan-2-yl]-1H-imidazol-2-yl}piperidine
• IUPAC Traditional name: 1-isopropyl-4-{1-[4-(pyrazol-1-yl)butan-2-yl]imidazol-2-yl}piperidine
• Synonyms: 1-isopropyl-4-{1-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-1H-imidazol-2-yl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7625384
• LogD (pH = 7.4): 0.31131452
• Log P: 2.1676412
• Molar Refractivity: 105.5205 cm^3
• Polarizability: 36.203693 Å^3
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.17
• LOG S: -2.35
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 6