N-[(3S)-1-benzylpyrrolidin-3-yl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide

• ChemBase ID: 634373
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: n1(nccc1CCC(=O)N[C@@H]1CN(Cc2ccccc2)CC1)C
• Canonical SMILES: O=C(N[C@H]1CCN(C1)Cc1ccccc1)CCc1ccnn1C
• InChI: InChI=1S/C18H24N4O/c1-21-17(9-11-19-21)7-8-18(23)20-16-10-12-22(14-16)13-15-5-3-2-4-6-15/h2-6,9,11,16H,7-8,10,12-14H2,1H3,(H,20,23)/t16-/m0/s1
• InChIKey: JNUULAXXKVZAJV-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-1-benzylpyrrolidin-3-yl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide
• IUPAC Traditional name: N-[(3S)-1-benzylpyrrolidin-3-yl]-3-(2-methylpyrazol-3-yl)propanamide
• Synonyms: N-[(3S)-1-benzylpyrrolidin-3-yl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.612578
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3462336
• LogD (pH = 7.4): 0.4265105
• Log P: 1.3555695
• Molar Refractivity: 102.8187 cm^3
• Polarizability: 35.227142 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.71
• LOG S: -2.08
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6