N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]-1-methyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 741783
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(nn(cc1)C)C(=O)N[C@@H]1C[C@H](N(C1)Cc1nc(ccc1)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc(n1)C)NC(=O)c1ccn(n1)C
• InChI: InChI=1S/C19H26N6O2/c1-4-20-19(27)17-10-15(22-18(26)16-8-9-24(3)23-16)12-25(17)11-14-7-5-6-13(2)21-14/h5-9,15,17H,4,10-12H2,1-3H3,(H,20,27)(H,22,26)/t15-,17+/m1/s1
• InChIKey: ZTUDHCWIHRZYOC-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]-1-methyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(6-methylpyridin-2-yl)methyl]pyrrolidin-3-yl]-1-methylpyrazole-3-carboxamide
• Synonyms: (4R)-N-ethyl-4-{[(1-methyl-1H-pyrazol-3-yl)carbonyl]amino}-1-[(6-methylpyridin-2-yl)methyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.190232
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2907382
• LogD (pH = 7.4): 0.0058198036
• Log P: 0.0112427
• Molar Refractivity: 112.9726 cm^3
• Polarizability: 38.960472 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.74
• LOG S: -0.42
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6