N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide

• ChemBase ID: 542120
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(c2c([nH]n1)CCOC2)C(=O)N(C(c1n[nH]c(c1)c1ccccc1)C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c2c1COCC2)C(c1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C19H21N5O2/c1-12(16-10-17(22-21-16)13-6-4-3-5-7-13)24(2)19(25)18-14-11-26-9-8-15(14)20-23-18/h3-7,10,12H,8-9,11H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: HFNZPGULXYTTGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• Synonyms: N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.521152
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8142718
• LogD (pH = 7.4): 1.8111633
• Log P: 1.8143572
• Molar Refractivity: 100.3952 cm^3
• Polarizability: 38.24339 Å^3
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.31
• LOG S: -3.34
• Polar Surface Area: 86.9 Å^2
• Rotatable Bonds: 4