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

• ChemBase ID: 586060
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C20H25N5O2/c1-20(2,3)18(12-25-9-8-21-13-25)22-19(26)17-11-16(23-24-17)14-6-5-7-15(10-14)27-4/h5-11,13,18H,12H2,1-4H3,(H,22,26)(H,23,24)
• InChIKey: SPGSJCIYKKFMCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.356774
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2046266
• LogD (pH = 7.4): 2.6644075
• Log P: 2.7361498
• Molar Refractivity: 104.5784 cm^3
• Polarizability: 40.899303 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.56
• LOG S: -3.21
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 7