N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

• ChemBase ID: 697900
• Molecular Formular: C15H18N6O
• Molecular Mass: 298.34302
• Monoisotopic Mass: 298.15420923
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)CCc1n(cnn1)C
• Canonical SMILES: O=C(CCc1nncn1C)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H18N6O/c1-21-10-17-20-14(21)6-7-15(22)16-9-8-13-18-11-4-2-3-5-12(11)19-13/h2-5,10H,6-9H2,1H3,(H,16,22)(H,18,19)
• InChIKey: UGHZISPUDHTHIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.805704
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4233102
• LogD (pH = 7.4): -0.20027642
• Log P: -0.19642839
• Molar Refractivity: 83.7281 cm^3
• Polarizability: 32.346695 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.02
• LOG S: -2.7
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6