3-propyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 855390
• Molecular Formular: C15H24N4O2
• Molecular Mass: 292.37666
• Monoisotopic Mass: 292.18992603
• SMILES: c1([nH]nc(c1)CCC)C(=O)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: CCCc1cc([nH]n1)C(=O)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C15H24N4O2/c1-2-5-11-8-12(18-17-11)15(20)16-13-9-21-10-14(13)19-6-3-4-7-19/h8,13-14H,2-7,9-10H2,1H3,(H,16,20)(H,17,18)/t13-,14-/m0/s1
• InChIKey: ULCDEABNDLWZPW-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-propyl-N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-propyl-N-[(3R*,4R*)-4-(1-pyrrolidinyl)tetrahydro-3-furanyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.795113
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3650727
• LogD (pH = 7.4): 0.3546252
• Log P: 0.87369764
• Molar Refractivity: 81.3924 cm^3
• Polarizability: 30.936287 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: 1.2
• LOG S: -2.36
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5