N-[(3R,4S)-4-cyclopropyl-1-(3-methylbutanoyl)pyrrolidin-3-yl]-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 419671
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)N[C@@H]1[C@H](CN(C(=O)CC(C)C)C1)C1CC1
• Canonical SMILES: CC(CC(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1[nH]nc(c1)c1ccccn1)C
• InChI: InChI=1S/C21H27N5O2/c1-13(2)9-20(27)26-11-15(14-6-7-14)19(12-26)23-21(28)18-10-17(24-25-18)16-5-3-4-8-22-16/h3-5,8,10,13-15,19H,6-7,9,11-12H2,1-2H3,(H,23,28)(H,24,25)/t15-,19+/m1/s1
• InChIKey: BIGNYWHBDRXAHA-BEFAXECRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(3-methylbutanoyl)pyrrolidin-3-yl]-3-(pyridin-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(3-methylbutanoyl)pyrrolidin-3-yl]-5-(pyridin-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(3-methylbutanoyl)pyrrolidin-3-yl]-3-pyridin-2-yl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.853647
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8458438
• LogD (pH = 7.4): 1.831406
• Log P: 1.8460506
• Molar Refractivity: 106.2305 cm^3
• Polarizability: 41.886097 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.87
• LOG S: -2.72
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6