3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)propan-1-one

• ChemBase ID: 324144
• Molecular Formular: C20H32N6O
• Molecular Mass: 372.50768
• Monoisotopic Mass: 372.26375967
• SMILES: n1(nc(cc1C)C)CCC(=O)N1CCC(c2n(ccn2)CCN(C)C)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)CCn1nc(cc1C)C)C
• InChI: InChI=1S/C20H32N6O/c1-16-15-17(2)26(22-16)11-7-19(27)24-9-5-18(6-10-24)20-21-8-12-25(20)14-13-23(3)4/h8,12,15,18H,5-7,9-11,13-14H2,1-4H3
• InChIKey: GSPNJMZLVNKAJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)propan-1-one
• IUPAC Traditional name: 1-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
• Synonyms: 2-(2-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.8951063
• LogD (pH = 7.4): -0.9271795
• Log P: 0.6040604
• Molar Refractivity: 119.2097 cm^3
• Polarizability: 41.093433 Å^3
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.2
• LOG S: -2.94
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 7