1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase ID: 686167
• Molecular Formular: C20H31N5O
• Molecular Mass: 357.49304
• Monoisotopic Mass: 357.25286064
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)CCc2c(n(nc2C)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C(C)C)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H31N5O/c1-14(2)25-12-10-21-20(25)17-7-6-11-24(13-17)19(26)9-8-18-15(3)22-23(5)16(18)4/h10,12,14,17H,6-9,11,13H2,1-5H3
• InChIKey: VVHDFPODJLOPLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• Synonyms: 3-(1-isopropyl-1H-imidazol-2-yl)-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2244251
• LogD (pH = 7.4): 1.8545847
• Log P: 1.8820273
• Molar Refractivity: 115.3286 cm^3
• Polarizability: 39.483845 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.89
• LOG S: -3.42
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5