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

• ChemBase ID: 496104
• Molecular Formular: C21H21N5O3
• Molecular Mass: 391.42314
• Monoisotopic Mass: 391.16443956
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)N1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H21N5O3/c27-20(18-6-4-15(5-7-18)13-26-14-22-23-24-26)25-9-8-17(12-25)10-16-2-1-3-19(11-16)21(28)29/h1-7,11,14,17H,8-10,12-13H2,(H,28,29)
• InChIKey: JLUKPQHKICLQAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0447316
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.91531
• LogD (pH = 7.4): -0.75095487
• Log P: 2.3819032
• Molar Refractivity: 120.9838 cm^3
• Polarizability: 40.00944 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: 1.72
• LOG S: -3.52
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 6