N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase ID: 571516
• Molecular Formular: C14H15N7OS
• Molecular Mass: 329.3802
• Monoisotopic Mass: 329.10587914
• SMILES: c12n(nnn1)ccc(c2)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C14H15N7OS/c22-13(10-3-6-21-12(7-10)17-18-19-21)15-8-11-9-23-14(16-11)20-4-1-2-5-20/h3,6-7,9H,1-2,4-5,8H2,(H,15,22)
• InChIKey: QSDZYXUMKGVIHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC Traditional name: N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• Synonyms: N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]tetrazolo[1,5-a]pyridine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.242435
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5396996
• LogD (pH = 7.4): 1.5400728
• Log P: 1.540078
• Molar Refractivity: 98.8676 cm^3
• Polarizability: 31.465986 Å^3
• Polar Surface Area: 88.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.43
• LOG S: -2.54
• Polar Surface Area: 88.31 Å^2
• Rotatable Bonds: 4