5-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}phenyl)-2H-1,2,3,4-tetrazole

• ChemBase ID: 410796
• Molecular Formular: C17H21N7
• Molecular Mass: 323.39554
• Monoisotopic Mass: 323.18584371
• SMILES: n1(nc(cc1C)C)C1CN(CC1)Cc1ccc(c2nn[nH]n2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C17H21N7/c1-12-9-13(2)24(20-12)16-7-8-23(11-16)10-14-3-5-15(6-4-14)17-18-21-22-19-17/h3-6,9,16H,7-8,10-11H2,1-2H3,(H,18,19,21,22)
• InChIKey: HOMRKKVUAZELOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}phenyl)-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-(4-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}phenyl)-2H-1,2,3,4-tetrazole
• Synonyms: 5-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}phenyl)-2H-tetrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.003304
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.64879066
• LogD (pH = 7.4): 1.0531654
• Log P: 1.352401
• Molar Refractivity: 117.2631 cm^3
• Polarizability: 35.50449 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.21
• LOG S: -2.44
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 4