N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 478066
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C18H23N5O2/c1-12-5-6-15(25-12)13-9-14(22-21-13)17(24)20-16(18(2,3)4)10-23-8-7-19-11-23/h5-9,11,16H,10H2,1-4H3,(H,20,24)(H,21,22)
• InChIKey: WMWPZJMVKOVIKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.696003
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6219076
• LogD (pH = 7.4): 2.065411
• Log P: 2.0565856
• Molar Refractivity: 95.6558 cm^3
• Polarizability: 37.02626 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: 1.57
• LOG S: -3.03
• Polar Surface Area: 88.74 Å^2
• Rotatable Bonds: 6