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

• ChemBase ID: 412100
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C18H23N3O2/c1-3-9-21-13(2)16(11-20-21)18(22)19-12-17-15-7-5-4-6-14(15)8-10-23-17/h4-7,11,17H,3,8-10,12H2,1-2H3,(H,19,22)
• InChIKey: JKDHACGESIXQOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.730589
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3314226
• LogD (pH = 7.4): 2.3314664
• Log P: 2.3314672
• Molar Refractivity: 101.9947 cm^3
• Polarizability: 34.023308 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.26
• LOG S: -3.42
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5