3-{1-[3-(1H-indazol-1-yl)propyl]-1H-1,2,3-triazol-4-yl}benzonitrile

• ChemBase ID: 649083
• Molecular Formular: C19H16N6
• Molecular Mass: 328.37054
• Monoisotopic Mass: 328.14364454
• SMILES: n1nn(cc1c1cc(C#N)ccc1)CCCn1ncc2c1cccc2
• Canonical SMILES: N#Cc1cccc(c1)c1nnn(c1)CCCn1ncc2c1cccc2
• InChI: InChI=1S/C19H16N6/c20-12-15-5-3-7-16(11-15)18-14-24(23-22-18)9-4-10-25-19-8-2-1-6-17(19)13-21-25/h1-3,5-8,11,13-14H,4,9-10H2
• InChIKey: VEVDYUFSWUKLKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2178059
• LogD (pH = 7.4): 3.2178202
• Log P: 3.2178204
• Molar Refractivity: 117.9897 cm^3
• Polarizability: 38.362953 Å^3
• Polar Surface Area: 72.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.59
• LOG S: -4.92
• Polar Surface Area: 72.32 Å^2
• Rotatable Bonds: 5