N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase ID: 574804
• Molecular Formular: C14H23N9OS
• Molecular Mass: 365.45712
• Monoisotopic Mass: 365.1746274
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)NCCc1sc(nn1)N
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCCCC1)NCCc1nnc(s1)N
• InChI: InChI=1S/C14H23N9OS/c15-14-19-18-13(25-14)5-6-16-12(24)10-23-11(17-20-21-23)9-22-7-3-1-2-4-8-22/h1-10H2,(H2,15,19)(H,16,24)
• InChIKey: LFOBOUBUTDETLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-[5-(azepan-1-ylmethyl)-1H-tetrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.039639
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -1.9914144
• LogD (pH = 7.4): -0.855091
• Log P: -0.7780511
• Molar Refractivity: 109.0947 cm^3
• Polarizability: 35.43472 Å^3
• Polar Surface Area: 127.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.08
• LOG S: -3.11
• Polar Surface Area: 127.74 Å^2
• Rotatable Bonds: 7