N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 374835
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N[C@H]1CN(C[C@@H]1CCC)C1CCOCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1n[nH]c2c1CCC2)C1CCOCC1
• InChI: InChI=1S/C19H30N4O2/c1-2-4-13-11-23(14-7-9-25-10-8-14)12-17(13)20-19(24)18-15-5-3-6-16(15)21-22-18/h13-14,17H,2-12H2,1H3,(H,20,24)(H,21,22)/t13-,17-/m0/s1
• InChIKey: QCRJWSCVXGFZOK-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-[(3R*,4S*)-4-propyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.028965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4718565
• LogD (pH = 7.4): 0.03392119
• Log P: 1.8058691
• Molar Refractivity: 98.9408 cm^3
• Polarizability: 37.488907 Å^3
• Polar Surface Area: 70.25 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: 2.92
• LOG S: -4.22
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5