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

• ChemBase ID: 497179
• Molecular Formular: C12H19N9O2S
• Molecular Mass: 353.40336
• Monoisotopic Mass: 353.13824189
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)NC(c1sc(nn1)N)C
• Canonical SMILES: O=C(NC(c1nnc(s1)N)C)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C12H19N9O2S/c1-8(11-16-17-12(13)24-11)14-10(22)7-21-9(15-18-19-21)6-20-2-4-23-5-3-20/h8H,2-7H2,1H3,(H2,13,17)(H,14,22)
• InChIKey: OLTLSLBOSZPHFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.965863
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -1.9746859
• LogD (pH = 7.4): -1.9599367
• Log P: -1.9597348
• Molar Refractivity: 101.2207 cm^3
• Polarizability: 32.54558 Å^3
• Polar Surface Area: 136.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: -1.48
• LOG S: -1.82
• Polar Surface Area: 136.97 Å^2
• Rotatable Bonds: 6