4-{1-propyl-5-[3-(1H-pyrazol-4-yl)propyl]-1H-1,2,4-triazol-3-yl}benzamide

• ChemBase ID: 844126
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n1c(nn(c1CCCc1c[nH]nc1)CCC)c1ccc(C(=O)N)cc1
• Canonical SMILES: CCCn1nc(nc1CCCc1c[nH]nc1)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C18H22N6O/c1-2-10-24-16(5-3-4-13-11-20-21-12-13)22-18(23-24)15-8-6-14(7-9-15)17(19)25/h6-9,11-12H,2-5,10H2,1H3,(H2,19,25)(H,20,21)
• InChIKey: CJJLWBXSTISYMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 119.9496 cm^3
• Polarizability: 36.57487 Å^3
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.905863
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8106384
• LogD (pH = 7.4): 2.8108969
• Log P: 2.8109002

供应商提供(Chembridge)

• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 2
• Log P: 2.57
• LOG S: -3.86