N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N,3,6-trimethyl-1-benzofuran-2-carboxamide

• ChemBase ID: 509490
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N(CCCc1c([nH]nc1C)C)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N(CCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C20H25N3O2/c1-12-8-9-16-13(2)19(25-18(16)11-12)20(24)23(5)10-6-7-17-14(3)21-22-15(17)4/h8-9,11H,6-7,10H2,1-5H3,(H,21,22)
• InChIKey: WSLZSBFODCFEIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N,3,6-trimethyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N,3,6-trimethyl-1-benzofuran-2-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N,3,6-trimethyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.198529
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.466579
• LogD (pH = 7.4): 3.4699805
• Log P: 3.470024
• Molar Refractivity: 101.128 cm^3
• Polarizability: 38.365448 Å^3
• Polar Surface Area: 62.13 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: 3.08
• LOG S: -4.3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 5