1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase ID: 838103
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)C(=O)CCn1ncnc1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CCn1ncnc1
• InChI: InChI=1S/C18H25N5O/c1-14-4-6-15(7-5-14)16-10-22(11-17(16)21(2)3)18(24)8-9-23-13-19-12-20-23/h4-7,12-13,16-17H,8-11H2,1-3H3/t16-,17+/m0/s1
• InChIKey: ARJQXNJRYRCTNY-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7471713
• LogD (pH = 7.4): -0.0036601282
• Log P: 1.1633871
• Molar Refractivity: 106.6734 cm^3
• Polarizability: 36.1906 Å^3
• Polar Surface Area: 54.26 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: 0.82
• LOG S: -2.29
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5