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

• ChemBase ID: 825128
• Molecular Formular: C17H18N4O5
• Molecular Mass: 358.34862
• Monoisotopic Mass: 358.1277197
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)NCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CNC(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H18N4O5/c22-16(19-10-1-2-10)7-18-17(23)13-5-11(20-21-13)8-24-12-3-4-14-15(6-12)26-9-25-14/h3-6,10H,1-2,7-9H2,(H,18,23)(H,19,22)(H,20,21)
• InChIKey: QBLRRNJZJCRLPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.104075
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.20780754
• LogD (pH = 7.4): 0.1996234
• Log P: 0.20791423
• Molar Refractivity: 90.0834 cm^3
• Polarizability: 34.373337 Å^3
• Polar Surface Area: 114.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.58
• LOG S: -2.63
• Polar Surface Area: 114.57 Å^2
• Rotatable Bonds: 7