N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-4-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 715442
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: n1c(n(nc1C)CCCNC(=O)c1ccc(c2n[nH]cc2)cc1)C
• Canonical SMILES: Cc1nn(c(n1)C)CCCNC(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C17H20N6O/c1-12-20-13(2)23(22-12)11-3-9-18-17(24)15-6-4-14(5-7-15)16-8-10-19-21-16/h4-8,10H,3,9,11H2,1-2H3,(H,18,24)(H,19,21)
• InChIKey: BYMXZMDEKGTSGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.382705
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6243094
• LogD (pH = 7.4): 1.6253953
• Log P: 1.6254092
• Molar Refractivity: 104.5817 cm^3
• Polarizability: 35.48217 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.71
• LOG S: -2.17
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6