N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 778587
• Molecular Formular: C19H19N3O2S
• Molecular Mass: 353.43806
• Monoisotopic Mass: 353.11979786
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C19H19N3O2S/c1-12-6-7-18(25-12)15-10-16(22-21-15)19(23)20-11-17-14-5-3-2-4-13(14)8-9-24-17/h2-7,10,17H,8-9,11H2,1H3,(H,20,23)(H,21,22)
• InChIKey: OXIBDCLJVBGSEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.992136
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5048437
• LogD (pH = 7.4): 3.4942877
• Log P: 3.504985
• Molar Refractivity: 98.9443 cm^3
• Polarizability: 38.190773 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.52
• LOG S: -3.93
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4