N-[(3R,5S)-5-(ethylcarbamoyl)-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 681664
• Molecular Formular: C16H19N7O3
• Molecular Mass: 357.36716
• Monoisotopic Mass: 357.1549375
• SMILES: N1(C(=O)c2nccnc2)[C@H](C(=O)NCC)C[C@@H](NC(=O)c2n[nH]cc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1nccnc1)NC(=O)c1cc[nH]n1
• InChI: InChI=1S/C16H19N7O3/c1-2-18-15(25)13-7-10(21-14(24)11-3-4-20-22-11)9-23(13)16(26)12-8-17-5-6-19-12/h3-6,8,10,13H,2,7,9H2,1H3,(H,18,25)(H,20,22)(H,21,24)/t10-,13+/m1/s1
• InChIKey: RZVYAQIDBQYZFS-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-(pyrazine-2-carbonyl)pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• Synonyms: (4R)-N-ethyl-1-(pyrazin-2-ylcarbonyl)-4-[(1H-pyrazol-3-ylcarbonyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 132.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.424312
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.8005553
• LogD (pH = 7.4): -1.8045586
• Log P: -1.8005018
• Molar Refractivity: 91.4875 cm^3
• Polarizability: 34.14372 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 132.97 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 3
• Log P: -3.68
• LOG S: 0.03