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

• ChemBase ID: 760533
• Molecular Formular: C20H32N6O
• Molecular Mass: 372.50768
• Monoisotopic Mass: 372.26375967
• SMILES: c1(C2CN(C(=O)CCc3c([nH]nc3C)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C20H32N6O/c1-15-18(16(2)23-22-15)7-8-19(27)26-10-5-6-17(14-26)20-21-9-11-25(20)13-12-24(3)4/h9,11,17H,5-8,10,12-14H2,1-4H3,(H,22,23)
• InChIKey: JRVYROGAVAUSFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.31
• LOG S: -3.04
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -2.4845977
• LogD (pH = 7.4): -0.52573997
• Log P: 1.0036128
• Molar Refractivity: 108.9643 cm^3
• Polarizability: 41.092117 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.194396
• H Acceptors: 4
• H Donor: 1