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

• ChemBase ID: 390216
• Molecular Formular: C18H25N7O2
• Molecular Mass: 371.4368
• Monoisotopic Mass: 371.20697308
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cn(nc2)C)C1)Cc1c(nccc1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccnc1N)NC(=O)c1cnn(c1)C
• InChI: InChI=1S/C18H25N7O2/c1-3-20-18(27)15-7-14(23-17(26)13-8-22-24(2)9-13)11-25(15)10-12-5-4-6-21-16(12)19/h4-6,8-9,14-15H,3,7,10-11H2,1-2H3,(H2,19,21)(H,20,27)(H,23,26)/t14-,15-/m0/s1
• InChIKey: SYBTVRUZIWKOQD-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500146
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.6328727
• LogD (pH = 7.4): -0.84394616
• Log P: -0.82191813
• Molar Refractivity: 114.2892 cm^3
• Polarizability: 38.348885 Å^3
• Polar Surface Area: 118.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.69
• LOG S: -1.77
• Polar Surface Area: 118.17 Å^2
• Rotatable Bonds: 6