1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase ID: 499483
• Molecular Formular: C17H21N7O
• Molecular Mass: 339.39494
• Monoisotopic Mass: 339.18075833
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)CCCn2nnnc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)CCCn1cnnn1
• InChI: InChI=1S/C17H21N7O/c1-12-6-7-13-14(10-12)20-17(19-13)15-4-2-9-24(15)16(25)5-3-8-23-11-18-21-22-23/h6-7,10-11,15H,2-5,8-9H2,1H3,(H,19,20)
• InChIKey: UYQFRVKIOBORGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• Synonyms: 6-methyl-2-{1-[4-(1H-tetrazol-1-yl)butanoyl]-2-pyrrolidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.603732
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.049549
• LogD (pH = 7.4): 1.209314
• Log P: 1.2118514
• Molar Refractivity: 105.8668 cm^3
• Polarizability: 36.278416 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.21
• LOG S: -2.71
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 5