N-[2-methoxy-4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 743532
• Molecular Formular: C16H17N7O2S
• Molecular Mass: 371.41688
• Monoisotopic Mass: 371.11644382
• SMILES: C(=O)(N1C(c2nccs2)CCC1)Nc1c(cc(n2nnnc2)cc1)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)N1CCCC1c1nccs1)n1cnnn1
• InChI: InChI=1S/C16H17N7O2S/c1-25-14-9-11(23-10-18-20-21-23)4-5-12(14)19-16(24)22-7-2-3-13(22)15-17-6-8-26-15/h4-6,8-10,13H,2-3,7H2,1H3,(H,19,24)
• InChIKey: MWRLXUGYLYQODI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-[2-methoxy-4-(1,2,3,4-tetrazol-1-yl)phenyl]-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• Synonyms: N-[2-methoxy-4-(1H-tetrazol-1-yl)phenyl]-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.346663
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2785372
• LogD (pH = 7.4): 1.2786952
• Log P: 1.2787019
• Molar Refractivity: 99.2235 cm^3
• Polarizability: 36.44123 Å^3
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.57
• LOG S: -2.4
• Polar Surface Area: 98.06 Å^2
• Rotatable Bonds: 4