2-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-2-yl}-4-methyl-1H-1,3-benzodiazole

• ChemBase ID: 486571
• Molecular Formular: C17H22N6
• Molecular Mass: 310.39678
• Monoisotopic Mass: 310.19059473
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(Cc2ncnn2CC)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCC1c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C17H22N6/c1-3-23-15(18-11-19-23)10-22-9-5-8-14(22)17-20-13-7-4-6-12(2)16(13)21-17/h4,6-7,11,14H,3,5,8-10H2,1-2H3,(H,20,21)
• InChIKey: NABNFTPIVMWWBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-2-yl}-4-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl}-4-methyl-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-2-yl}-4-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.914116
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.858731
• LogD (pH = 7.4): 2.2916014
• Log P: 2.3010304
• Molar Refractivity: 101.9314 cm^3
• Polarizability: 35.540844 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -2.33
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4