N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 659149
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18N4O3/c1-22-8-2-3-15(22)13-10-14(21-20-13)18(23)19-7-6-12-4-5-16-17(9-12)25-11-24-16/h2-5,8-10H,6-7,11H2,1H3,(H,19,23)(H,20,21)
• InChIKey: NFQBWHOXPPPKFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.377363
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1646848
• LogD (pH = 7.4): 2.1603124
• Log P: 2.164752
• Molar Refractivity: 93.0297 cm^3
• Polarizability: 36.128185 Å^3
• Polar Surface Area: 81.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.35
• LOG S: -2.82
• Polar Surface Area: 81.17 Å^2
• Rotatable Bonds: 5