N-[3-(1H-imidazol-1-yl)propyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 838774
• Molecular Formular: C16H17N5O
• Molecular Mass: 295.33908
• Monoisotopic Mass: 295.14331019
• SMILES: n1c(cc[nH]1)c1ccc(C(=O)NCCCn2cncc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCCCn1cncc1
• InChI: InChI=1S/C16H17N5O/c22-16(18-7-1-10-21-11-9-17-12-21)14-4-2-13(3-5-14)15-6-8-19-20-15/h2-6,8-9,11-12H,1,7,10H2,(H,18,22)(H,19,20)
• InChIKey: QZQZFWAEFCHKDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-4-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-4-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-4-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.382712
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8187232
• LogD (pH = 7.4): 1.2830412
• Log P: 1.3517085
• Molar Refractivity: 85.2906 cm^3
• Polarizability: 32.8487 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.86
• LOG S: -2.09
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6