N-[(3S,4R)-4-propyl-1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-yl]acetamide

• ChemBase ID: 372711
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: N1(C[C@@H](NC(=O)C)[C@@H](C1)CCC)Cc1ccc(Cn2nccc2)cc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C20H28N4O/c1-3-5-19-14-23(15-20(19)22-16(2)25)12-17-6-8-18(9-7-17)13-24-11-4-10-21-24/h4,6-11,19-20H,3,5,12-15H2,1-2H3,(H,22,25)/t19-,20-/m1/s1
• InChIKey: JOYRVEROHASORY-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-propyl-1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-propyl-1-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-4-propyl-1-[4-(1H-pyrazol-1-ylmethyl)benzyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.896106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6458781
• LogD (pH = 7.4): 1.0480086
• Log P: 2.4055014
• Molar Refractivity: 111.6953 cm^3
• Polarizability: 38.91173 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.76
• LOG S: -3.19
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7