(2S)-2-({5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazol-3-yl}formamido)propanamide

• ChemBase ID: 779933
• Molecular Formular: C15H16N4O5
• Molecular Mass: 332.31134
• Monoisotopic Mass: 332.11206963
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)N[C@H](C(=O)N)C
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C15H16N4O5/c1-8(14(16)20)17-15(21)11-4-9(18-19-11)6-22-10-2-3-12-13(5-10)24-7-23-12/h2-5,8H,6-7H2,1H3,(H2,16,20)(H,17,21)(H,18,19)/t8-/m0/s1
• InChIKey: GIAQIEWPKHFMOF-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazol-3-yl}formamido)propanamide
• IUPAC Traditional name: (2S)-2-({5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazol-3-yl}formamido)propanamide
• Synonyms: N-[(1S)-2-amino-1-methyl-2-oxoethyl]-5-[(1,3-benzodioxol-5-yloxy)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.100487
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.08733031
• LogD (pH = 7.4): 0.07907897
• Log P: 0.087437876
• Molar Refractivity: 82.4694 cm^3
• Polarizability: 31.43362 Å^3
• Polar Surface Area: 128.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.51
• LOG S: -2.5
• Polar Surface Area: 128.56 Å^2
• Rotatable Bonds: 6