4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]benzamide

• ChemBase ID: 700775
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NC(Cn2cncc2)C(C)(C)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C22H29N5O/c1-16-12-17(2)27(25-16)13-18-6-8-19(9-7-18)21(28)24-20(22(3,4)5)14-26-11-10-23-15-26/h6-12,15,20H,13-14H2,1-5H3,(H,24,28)
• InChIKey: NRGLDALLBXUVBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]benzamide
• IUPAC Traditional name: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]benzamide
• Synonyms: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.121849
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5856097
• LogD (pH = 7.4): 3.052714
• Log P: 3.119825
• Molar Refractivity: 123.0433 cm^3
• Polarizability: 42.30095 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.8
• LOG S: -4.36
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7