(2R)-2-[(3-propyl-1H-pyrazol-5-yl)formamido]propanamide

• ChemBase ID: 440822
• Molecular Formular: C10H16N4O2
• Molecular Mass: 224.25964
• Monoisotopic Mass: 224.12732577
• SMILES: c1([nH]nc(c1)CCC)C(=O)N[C@@H](C(=O)N)C
• Canonical SMILES: C[C@H](C(=O)N)NC(=O)c1cc(n[nH]1)CCC
• InChI: InChI=1S/C10H16N4O2/c1-3-4-7-5-8(14-13-7)10(16)12-6(2)9(11)15/h5-6H,3-4H2,1-2H3,(H2,11,15)(H,12,16)(H,13,14)/t6-/m1/s1
• InChIKey: NERNGTJXEPVXKQ-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(3-propyl-1H-pyrazol-5-yl)formamido]propanamide
• IUPAC Traditional name: (2R)-2-[(5-propyl-2H-pyrazol-3-yl)formamido]propanamide
• Synonyms: N-[(1R)-2-amino-1-methyl-2-oxoethyl]-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.786223
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.21211943
• LogD (pH = 7.4): -0.21371204
• Log P: -0.21197309
• Molar Refractivity: 59.8181 cm^3
• Polarizability: 22.222189 Å^3
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.68
• LOG S: -1.42
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 5