N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 649073
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCCn1nc(nc1C)C
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)NCCn1nc(nc1C)C
• InChI: InChI=1S/C16H18N6O/c1-11-19-12(2)22(21-11)9-8-17-16(23)14-10-18-20-15(14)13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3,(H,17,23)(H,18,20)
• InChIKey: YWHVQAHNLREIRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-3-phenyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]-3-phenyl-1H-pyrazole-4-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-3-phenyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.943049
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5513818
• LogD (pH = 7.4): 1.5511101
• Log P: 1.5523537
• Molar Refractivity: 99.7163 cm^3
• Polarizability: 33.64946 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.72
• LOG S: -2.08
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5