1-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 434973
• Molecular Formular: C18H27N7O2
• Molecular Mass: 373.45268
• Monoisotopic Mass: 373.22262314
• SMILES: c1(c(n(nc1)CC)C)C(=O)N[C@H]1C[C@H](N(Cc2ncc[nH]2)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1[nH]ccn1)NC(=O)c1cnn(c1C)CC
• InChI: InChI=1S/C18H27N7O2/c1-4-19-18(27)15-8-13(10-24(15)11-16-20-6-7-21-16)23-17(26)14-9-22-25(5-2)12(14)3/h6-7,9,13,15H,4-5,8,10-11H2,1-3H3,(H,19,27)(H,20,21)(H,23,26)/t13-,15-/m0/s1
• InChIKey: XUBVYOQANIAKBR-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.591656
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5145848
• LogD (pH = 7.4): -0.8850078
• Log P: -0.85871154
• Molar Refractivity: 113.6123 cm^3
• Polarizability: 38.534916 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: -0.66
• LOG S: -2.67
• Polar Surface Area: 107.94 Å^2
• Rotatable Bonds: 7