3-({1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase ID: 523857
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: N1(C(=O)CCCn2ncnc2)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)CCCn1cncn1
• InChI: InChI=1S/C18H23N5O2/c19-18(25)16-4-1-3-14(10-16)9-15-6-8-22(11-15)17(24)5-2-7-23-13-20-12-21-23/h1,3-4,10,12-13,15H,2,5-9,11H2,(H2,19,25)
• InChIKey: MCUSDYMAYIVUTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 3-({1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidin-3-yl}methyl)benzamide
• Synonyms: 3-({1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]pyrrolidin-3-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.491277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.55819035
• LogD (pH = 7.4): 0.5584332
• Log P: 0.5584362
• Molar Refractivity: 107.0771 cm^3
• Polarizability: 35.753883 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.17
• LOG S: -3.15
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 7