N-[(3S,5S)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 477359
• Molecular Formular: C18H27N7O2
• Molecular Mass: 373.45268
• Monoisotopic Mass: 373.22262314
• SMILES: c1([nH]nc(c1)C)C(=O)N[C@H]1C[C@H](N(Cc2n(ccn2)CC)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1nccn1CC)NC(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C18H27N7O2/c1-4-19-18(27)15-9-13(21-17(26)14-8-12(3)22-23-14)10-25(15)11-16-20-6-7-24(16)5-2/h6-8,13,15H,4-5,9-11H2,1-3H3,(H,19,27)(H,21,26)(H,22,23)/t13-,15-/m0/s1
• InChIKey: QCDFBHDITSVXEA-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.872178
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4900246
• LogD (pH = 7.4): -0.9272214
• Log P: -0.9069016
• Molar Refractivity: 102.6123 cm^3
• Polarizability: 38.53438 Å^3
• Polar Surface Area: 107.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.22
• LOG S: -2.19
• Polar Surface Area: 107.94 Å^2
• Rotatable Bonds: 7