4-({1-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase ID: 604581
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: n1nn(cn1)CCCC(=O)N1CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1ccc(cc1)C(=O)O)CCCn1cnnn1
• InChI: InChI=1S/C17H21N5O3/c23-16(2-1-8-22-12-18-19-20-22)21-9-7-14(11-21)10-13-3-5-15(6-4-13)17(24)25/h3-6,12,14H,1-2,7-11H2,(H,24,25)
• InChIKey: POKLHVOTEGVBAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC Traditional name: 4-({1-[4-(1,2,3,4-tetrazol-1-yl)butanoyl]pyrrolidin-3-yl}methyl)benzoic acid
• Synonyms: 4-({1-[4-(1H-tetrazol-1-yl)butanoyl]pyrrolidin-3-yl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.06798
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.440838
• LogD (pH = 7.4): -2.1152909
• Log P: 1.0035043
• Molar Refractivity: 104.654 cm^3
• Polarizability: 34.430523 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.59
• LOG S: -3.06
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 7