1-[1-butyl-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide

• ChemBase ID: 492315
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: C1(c2nc(nn2CCCC)c2ncccc2)(CC1)C(=O)N
• Canonical SMILES: CCCCn1nc(nc1C1(CC1)C(=O)N)c1ccccn1
• InChI: InChI=1S/C15H19N5O/c1-2-3-10-20-14(15(7-8-15)13(16)21)18-12(19-20)11-6-4-5-9-17-11/h4-6,9H,2-3,7-8,10H2,1H3,(H2,16,21)
• InChIKey: FDASZAFAZVEDKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-butyl-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-[2-butyl-5-(pyridin-2-yl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
• Synonyms: 1-(1-butyl-3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.862415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.349764
• LogD (pH = 7.4): 2.3497643
• Log P: 2.3497643
• Molar Refractivity: 100.7716 cm^3
• Polarizability: 30.774176 Å^3
• Polar Surface Area: 86.69 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: 0.88
• LOG S: -2.03
• Polar Surface Area: 86.69 Å^2
• Rotatable Bonds: 6