N,N-dimethyl-4-[3-(1H-pyrazol-5-yl)phenyl]benzamide

• ChemBase ID: 544706
• Molecular Formular: C18H17N3O
• Molecular Mass: 291.34708
• Monoisotopic Mass: 291.13716218
• SMILES: C(=O)(c1ccc(c2cc(c3[nH]ncc3)ccc2)cc1)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1cccc(c1)c1ccn[nH]1)C
• InChI: InChI=1S/C18H17N3O/c1-21(2)18(22)14-8-6-13(7-9-14)15-4-3-5-16(12-15)17-10-11-19-20-17/h3-12H,1-2H3,(H,19,20)
• InChIKey: DPZSRPFAQMNFSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-[3-(1H-pyrazol-5-yl)phenyl]benzamide
• IUPAC Traditional name: N,N-dimethyl-4-[3-(2H-pyrazol-3-yl)phenyl]benzamide
• Synonyms: N,N-dimethyl-3'-(1H-pyrazol-5-yl)-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.995944
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.789713
• LogD (pH = 7.4): 2.7898612
• Log P: 2.789874
• Molar Refractivity: 88.7671 cm^3
• Polarizability: 35.636444 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.69
• LOG S: -3.62
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3