N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide

• ChemBase ID: 487561
• Molecular Formular: C16H25N7OS
• Molecular Mass: 363.481
• Monoisotopic Mass: 363.18412946
• SMILES: c1(nc(sc1C)C)C(N(C(=O)Cn1c(nnn1)CN1CCCC1)C)C
• Canonical SMILES: O=C(N(C(c1nc(sc1C)C)C)C)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C16H25N7OS/c1-11(16-12(2)25-13(3)17-16)21(4)15(24)10-23-14(18-19-20-23)9-22-7-5-6-8-22/h11H,5-10H2,1-4H3
• InChIKey: VTAFYCAZLIYHKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetamide
• IUPAC Traditional name: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetamide
• Synonyms: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.20546667
• LogD (pH = 7.4): 0.65774304
• Log P: 0.6938928
• Molar Refractivity: 109.9352 cm^3
• Polarizability: 36.768757 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.72
• LOG S: -0.73
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6