1-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-(3-methyl-1-phenyl-1H-pyrazol-5-yl)urea

• ChemBase ID: 593323
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c1(n(nc(c1)C)c1ccccc1)NC(=O)N[C@@H]1[C@H](CN(C1)C)OCC
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)Nc1cc(nn1c1ccccc1)C)C
• InChI: InChI=1S/C18H25N5O2/c1-4-25-16-12-22(3)11-15(16)19-18(24)20-17-10-13(2)21-23(17)14-8-6-5-7-9-14/h5-10,15-16H,4,11-12H2,1-3H3,(H2,19,20,24)/t15-,16-/m0/s1
• InChIKey: FGLKNZFQJJEPEV-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-(3-methyl-1-phenyl-1H-pyrazol-5-yl)urea
• IUPAC Traditional name: 1-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-(5-methyl-2-phenylpyrazol-3-yl)urea
• Synonyms: N-[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.987421
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.50914025
• LogD (pH = 7.4): 1.1998075
• Log P: 1.6840526
• Molar Refractivity: 97.8835 cm^3
• Polarizability: 37.721977 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.42
• LOG S: -3.77
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 5