N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 380850
• Molecular Formular: C21H21N7O
• Molecular Mass: 387.43774
• Monoisotopic Mass: 387.18075833
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: O=C(c1nnn(c1)C/C=C/c1ccccc1)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C21H21N7O/c29-21(22-13-7-15-28-20-12-5-4-11-18(20)23-26-28)19-16-27(25-24-19)14-6-10-17-8-2-1-3-9-17/h1-6,8-12,16H,7,13-15H2,(H,22,29)/b10-6+
• InChIKey: SPFKVEBNCIQOIC-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7232685
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.128174
• LogD (pH = 7.4): 3.1281602
• Log P: 3.1281786
• Molar Refractivity: 134.0232 cm^3
• Polarizability: 42.61286 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.58
• LOG S: -6.3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 8