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

• ChemBase ID: 862682
• Molecular Formular: C18H21N7OS
• Molecular Mass: 383.47064
• Monoisotopic Mass: 383.15282933
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)NCc1c(ncs1)c1ccccc1
• Canonical SMILES: O=C(Cn1nnnc1CN1CCCC1)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C18H21N7OS/c26-17(12-25-16(21-22-23-25)11-24-8-4-5-9-24)19-10-15-18(20-13-27-15)14-6-2-1-3-7-14/h1-3,6-7,13H,4-5,8-12H2,(H,19,26)
• InChIKey: OTXZXLXSRDHTSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.551362
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.32045928
• LogD (pH = 7.4): 1.1804607
• Log P: 1.2165701
• Molar Refractivity: 116.1181 cm^3
• Polarizability: 40.4523 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.01
• LOG S: -2.92
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 7