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

• ChemBase ID: 400784
• Molecular Formular: C19H18N4O4
• Molecular Mass: 366.37062
• Monoisotopic Mass: 366.13280508
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)NCCc1cnccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccc2c(c1)OCO2)NCCc1cccnc1
• InChI: InChI=1S/C19H18N4O4/c24-19(21-7-5-13-2-1-6-20-10-13)16-8-14(22-23-16)11-25-15-3-4-17-18(9-15)27-12-26-17/h1-4,6,8-10H,5,7,11-12H2,(H,21,24)(H,22,23)
• InChIKey: NLBCFUZDZMCVNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.114057
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5521191
• LogD (pH = 7.4): 1.6337097
• Log P: 1.6430948
• Molar Refractivity: 97.2794 cm^3
• Polarizability: 36.973534 Å^3
• Polar Surface Area: 98.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.75
• LOG S: -4.6
• Polar Surface Area: 98.36 Å^2
• Rotatable Bonds: 7