(3S,4R)-N,N-dimethyl-1-(3-methyl-1H-pyrazole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase ID: 718260
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)N(C)C)c2ccc(cc2)C)[nH]nc(c1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C18H24N4O/c1-12-5-7-14(8-6-12)15-10-22(11-17(15)21(3)4)18(23)16-9-13(2)19-20-16/h5-9,15,17H,10-11H2,1-4H3,(H,19,20)/t15-,17+/m0/s1
• InChIKey: PVDAFVXUZVGCTP-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-N,N-dimethyl-1-(3-methyl-1H-pyrazole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4R)-N,N-dimethyl-1-(5-methyl-2H-pyrazole-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-amine
• Synonyms: (3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.866586
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1897591
• LogD (pH = 7.4): 0.5523287
• Log P: 1.5352943
• Molar Refractivity: 93.2245 cm^3
• Polarizability: 34.941402 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.65
• LOG S: -2.03
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3