N-[3-(1H-imidazol-1-yl)propyl]-3-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase ID: 475452
• Molecular Formular: C17H22N8OS
• Molecular Mass: 386.47458
• Monoisotopic Mass: 386.16372836
• SMILES: c1(n(nnn1)C)SCCC(=O)N(Cc1cnccc1)CCCn1cncc1
• Canonical SMILES: O=C(N(Cc1cccnc1)CCCn1cncc1)CCSc1nnnn1C
• InChI: InChI=1S/C17H22N8OS/c1-23-17(20-21-22-23)27-11-5-16(26)25(13-15-4-2-6-18-12-15)9-3-8-24-10-7-19-14-24/h2,4,6-7,10,12,14H,3,5,8-9,11,13H2,1H3
• InChIKey: BIDDIDLFZODJCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-3-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-3-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]-N-(pyridin-3-ylmethyl)propanamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-3-[(1-methyl-1H-tetrazol-5-yl)thio]-N-(pyridin-3-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.21461695
• LogD (pH = 7.4): 0.32081893
• Log P: 0.39049378
• Molar Refractivity: 117.4772 cm^3
• Polarizability: 39.472275 Å^3
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.49
• LOG S: -1.14
• Polar Surface Area: 94.62 Å^2
• Rotatable Bonds: 10