2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase ID: 737628
• Molecular Formular: C19H29N5O
• Molecular Mass: 343.46646
• Monoisotopic Mass: 343.23721057
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCC(CC1)CCn1nccc1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C19H29N5O/c1-15(2)18-20-9-14-24(18)16(3)19(25)22-11-5-17(6-12-22)7-13-23-10-4-8-21-23/h4,8-10,14-17H,5-7,11-13H2,1-3H3
• InChIKey: PTSYJSCNQCKMPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 2-(2-isopropylimidazol-1-yl)-1-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• Synonyms: 1-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-4-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2463315
• LogD (pH = 7.4): 2.064542
• Log P: 2.197154
• Molar Refractivity: 109.6661 cm^3
• Polarizability: 37.80659 Å^3
• Polar Surface Area: 55.95 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: 1.65
• LOG S: -3.11
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 6