N,N-dimethyl-4-{5-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-4-phenyl-1H-imidazol-1-yl}butanamide

• ChemBase ID: 750548
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: c1(c2c(ncn2CCCC(=O)N(C)C)c2ccccc2)n[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)c1n(CCCC(=O)N(C)C)cnc1c1ccccc1)C
• InChI: InChI=1S/C22H29N5O/c1-16(2)13-18-14-19(25-24-18)22-21(17-9-6-5-7-10-17)23-15-27(22)12-8-11-20(28)26(3)4/h5-7,9-10,14-16H,8,11-13H2,1-4H3,(H,24,25)
• InChIKey: GWKGDIQKJWKWFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-{5-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-4-phenyl-1H-imidazol-1-yl}butanamide
• IUPAC Traditional name: N,N-dimethyl-4-{5-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-4-phenylimidazol-1-yl}butanamide
• Synonyms: 4-[5-(5-isobutyl-1H-pyrazol-3-yl)-4-phenyl-1H-imidazol-1-yl]-N,N-dimethylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.534788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4102712
• LogD (pH = 7.4): 3.4657612
• Log P: 3.4665265
• Molar Refractivity: 112.9807 cm^3
• Polarizability: 45.45223 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.46
• LOG S: -4.92
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 8