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

• ChemBase ID: 678172
• Molecular Formular: C16H20N6
• Molecular Mass: 296.3702
• Monoisotopic Mass: 296.17494467
• SMILES: c1(nc2c(n1C)cccc2)CN1C(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C16H20N6/c1-11-17-16(20-19-11)14-8-5-9-22(14)10-15-18-12-6-3-4-7-13(12)21(15)2/h3-4,6-7,14H,5,8-10H2,1-2H3,(H,17,19,20)
• InChIKey: OJHTUPSJPLZKFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.3587885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8604797
• LogD (pH = 7.4): 2.2000134
• Log P: 2.2520192
• Molar Refractivity: 86.4467 cm^3
• Polarizability: 33.694653 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.84
• LOG S: -1.93
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 3