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

• ChemBase ID: 822053
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: n1nn(cn1)CCCC(=O)N1CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)O)CCCn1cnnn1
• InChI: InChI=1S/C17H21N5O3/c23-16(5-2-7-22-12-18-19-20-22)21-8-6-14(11-21)9-13-3-1-4-15(10-13)17(24)25/h1,3-4,10,12,14H,2,5-9,11H2,(H,24,25)
• InChIKey: MFGCTSMQUGUSSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.044732
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.46308878
• LogD (pH = 7.4): -2.1293535
• Log P: 1.0035043
• Molar Refractivity: 104.654 cm^3
• Polarizability: 34.430553 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