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

• ChemBase ID: 821762
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H22N4O3/c1-12-19-16(21-20-12)5-6-17(23)22-8-7-14(11-22)9-13-3-2-4-15(10-13)18(24)25/h2-4,10,14H,5-9,11H2,1H3,(H,24,25)(H,19,20,21)
• InChIKey: NRFDBFWVMCALJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0643396
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.26978484
• LogD (pH = 7.4): -1.4266464
• Log P: 1.5227618
• Molar Refractivity: 94.4583 cm^3
• Polarizability: 35.182713 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