N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,2-dimethyl-1-benzofuran-5-carboxamide

• ChemBase ID: 865814
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: c1([nH]nc(c1)CN(C(=O)c1cc2cc(oc2cc1)C)C)C1CC1
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C18H19N3O2/c1-11-7-14-8-13(5-6-17(14)23-11)18(22)21(2)10-15-9-16(20-19-15)12-3-4-12/h5-9,12H,3-4,10H2,1-2H3,(H,19,20)
• InChIKey: IZHQGTSRNVQESV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,2-dimethyl-1-benzofuran-5-carboxamide
• IUPAC Traditional name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,2-dimethyl-1-benzofuran-5-carboxamide
• Synonyms: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N,2-dimethyl-1-benzofuran-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.06792
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3632615
• LogD (pH = 7.4): 2.363381
• Log P: 2.3633826
• Molar Refractivity: 89.0415 cm^3
• Polarizability: 34.097424 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.27
• LOG S: -3.4
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 4