2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 619782
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C22H30N4O2/c1-14-7-9-18(10-8-14)19-11-25(12-20(19)24(5)6)21(28)13-26-16(3)22(17(4)27)15(2)23-26/h7-10,19-20H,11-13H2,1-6H3/t19-,20+/m0/s1
• InChIKey: WCENXBDZRHPPHW-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone
• Synonyms: 1-(1-{2-[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)-1-pyrrolidinyl]-2-oxoethyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.319859
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.81057966
• LogD (pH = 7.4): 0.9284934
• Log P: 1.5014731
• Molar Refractivity: 122.9439 cm^3
• Polarizability: 42.497276 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.46
• LOG S: -4.09
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5