(2S,3R)-3-hydroxy-2-({5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazol-3-yl}formamido)butanamide

• ChemBase ID: 418026
• Molecular Formular: C17H20N6O3
• Molecular Mass: 356.3791
• Monoisotopic Mass: 356.15968853
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)N[C@H](C(=O)N)[C@H](O)C
• Canonical SMILES: C[C@H]([C@@H](C(=O)N)NC(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2)O
• InChI: InChI=1S/C17H20N6O3/c1-9(24)15(16(18)25)20-17(26)13-7-11(21-22-13)8-23-10(2)19-12-5-3-4-6-14(12)23/h3-7,9,15,24H,8H2,1-2H3,(H2,18,25)(H,20,26)(H,21,22)/t9-,15+/m1/s1
• InChIKey: MLJJUJRCVXUVKQ-PSLIRLAXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-hydroxy-2-({5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazol-3-yl}formamido)butanamide
• IUPAC Traditional name: (2S,3R)-3-hydroxy-2-({5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1H-pyrazol-3-yl}formamido)butanamide
• Synonyms: N-[(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.552145
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.0286773
• LogD (pH = 7.4): -0.42452115
• Log P: -0.3754603
• Molar Refractivity: 94.4497 cm^3
• Polarizability: 36.63463 Å^3
• Polar Surface Area: 138.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.34
• LOG S: -2.82
• Polar Surface Area: 138.92 Å^2
• Rotatable Bonds: 6