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

• ChemBase ID: 333127
• Molecular Formular: C19H21N5O4
• Molecular Mass: 383.40114
• Monoisotopic Mass: 383.15935418
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)NCCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCNC(=O)c1n[nH]c(c1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N5O4/c1-12-7-13(2)24(23-12)6-5-20-19(25)16-8-14(21-22-16)10-26-15-3-4-17-18(9-15)28-11-27-17/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: VXEFUSKLMALRKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.112694
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.405062
• LogD (pH = 7.4): 1.3999789
• Log P: 1.4081453
• Molar Refractivity: 112.8023 cm^3
• Polarizability: 38.23505 Å^3
• Polar Surface Area: 103.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.06
• LOG S: -5.53
• Polar Surface Area: 103.29 Å^2
• Rotatable Bonds: 7