5-{4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl}-2-methyl-2H-1,2,3,4-tetrazole

• ChemBase ID: 726668
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2C(c3cc(OC)ccc3)CCC2)cc1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C20H21N5O2/c1-24-22-19(21-23-24)14-8-10-15(11-9-14)20(26)25-12-4-7-18(25)16-5-3-6-17(13-16)27-2/h3,5-6,8-11,13,18H,4,7,12H2,1-2H3
• InChIKey: NNAPEFZQNIMTNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl}-2-methyl-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-{4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl}-2-methyl-1,2,3,4-tetrazole
• Synonyms: 5-(4-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]carbonyl}phenyl)-2-methyl-2H-tetrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.40259
• LogD (pH = 7.4): 3.40259
• Log P: 3.40259
• Molar Refractivity: 125.795 cm^3
• Polarizability: 39.000183 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.97
• LOG S: -3.53
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 4