N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 690811
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(n(cnn1)C1CCCC1)C(NC(=O)c1cc(Cn2nccc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NC(c1nncn1C1CCCC1)C
• InChI: InChI=1S/C20H24N6O/c1-15(19-24-21-14-26(19)18-8-2-3-9-18)23-20(27)17-7-4-6-16(12-17)13-25-11-5-10-22-25/h4-7,10-12,14-15,18H,2-3,8-9,13H2,1H3,(H,23,27)
• InChIKey: XYXTZBNURHLYLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.824821
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0655267
• LogD (pH = 7.4): 2.0657525
• Log P: 2.0657554
• Molar Refractivity: 116.4635 cm^3
• Polarizability: 38.936424 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.58
• LOG S: -3.21
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6