N-[2-(furan-2-ylmethoxy)phenyl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 676232
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)Nc2c(OCc3occc3)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1[nH]nc(n1)C)Nc1ccccc1OCc1ccco1
• InChI: InChI=1S/C19H21N5O3/c1-13-20-18(23-22-13)16-8-4-10-24(16)19(25)21-15-7-2-3-9-17(15)27-12-14-6-5-11-26-14/h2-3,5-7,9,11,16H,4,8,10,12H2,1H3,(H,21,25)(H,20,22,23)
• InChIKey: QWBVRJOZZOQWAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(furan-2-ylmethoxy)phenyl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-[2-(furan-2-ylmethoxy)phenyl]-2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
• Synonyms: N-[2-(2-furylmethoxy)phenyl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 8.333414
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7070596
• LogD (pH = 7.4): 2.6612618
• Log P: 2.7077286
• Molar Refractivity: 101.5696 cm^3
• Polarizability: 37.43661 Å^3
• Polar Surface Area: 96.28 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.93
• LOG S: -2.67
• Polar Surface Area: 96.28 Å^2
• Rotatable Bonds: 5