N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide

• ChemBase ID: 431796
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)NCCCn1nc(cc1C)C
• Canonical SMILES: Cc1cc(n(n1)CCCNC(=O)c1oc2c(c1C)ccc(c2C)C)C
• InChI: InChI=1S/C20H25N3O2/c1-12-7-8-17-16(5)19(25-18(17)15(12)4)20(24)21-9-6-10-23-14(3)11-13(2)22-23/h7-8,11H,6,9-10H2,1-5H3,(H,21,24)
• InChIKey: DPPYMFCKLLWGMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3,6,7-trimethyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.285172
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2843635
• LogD (pH = 7.4): 3.2873843
• Log P: 3.2874231
• Molar Refractivity: 111.4743 cm^3
• Polarizability: 38.289043 Å^3
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.68
• LOG S: -6.89
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 5