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

• ChemBase ID: 831019
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: n1nn(cn1)CCCC(=O)N1CC(c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1C(=O)O)CCCn1cnnn1
• InChI: InChI=1S/C16H19N5O3/c22-15(6-3-8-21-11-17-18-19-21)20-9-7-12(10-20)13-4-1-2-5-14(13)16(23)24/h1-2,4-5,11-12H,3,6-10H2,(H,23,24)
• InChIKey: HRCBWMLXWKPLBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8784037
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0675912
• LogD (pH = 7.4): -2.6656837
• Log P: 0.55893564
• Molar Refractivity: 100.053 cm^3
• Polarizability: 32.600506 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.16
• LOG S: -2.59
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 6