N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 578309
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCCCn1nc(cc1C)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C17H21N5O2/c1-11-9-12(2)22(21-11)8-4-7-18-17(23)15-10-14(19-20-15)16-6-5-13(3)24-16/h5-6,9-10H,4,7-8H2,1-3H3,(H,18,23)(H,19,20)
• InChIKey: MGEHTKPAHUNSLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.696487
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1817728
• LogD (pH = 7.4): 1.1641937
• Log P: 1.185103
• Molar Refractivity: 103.5018 cm^3
• Polarizability: 35.023285 Å^3
• Polar Surface Area: 88.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.5
• LOG S: -2.87
• Polar Surface Area: 88.74 Å^2
• Rotatable Bonds: 6