4-({1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase ID: 410507
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1ccc(cc1)C(=O)O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H22N4O3/c1-12-19-16(21-20-12)6-7-17(23)22-9-8-14(11-22)10-13-2-4-15(5-3-13)18(24)25/h2-5,14H,6-11H2,1H3,(H,24,25)(H,19,20,21)
• InChIKey: GTTVYQHSGVIOOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC Traditional name: 4-({1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid
• Synonyms: 4-({1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]pyrrolidin-3-yl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0865865
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.29205427
• LogD (pH = 7.4): -1.4118127
• Log P: 1.5246323
• Molar Refractivity: 94.4583 cm^3
• Polarizability: 35.182682 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.49
• LOG S: -2.97
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 6