2-{1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl}-1,3-benzothiazole

• ChemBase ID: 478011
• Molecular Formular: C16H14N8OS
• Molecular Mass: 366.40036
• Monoisotopic Mass: 366.10112811
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1C(c2nc3c(s2)cccc3)CCC1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)N1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C16H14N8OS/c25-16(10-8-17-20-14(10)24-9-18-21-22-24)23-7-3-5-12(23)15-19-11-4-1-2-6-13(11)26-15/h1-2,4,6,8-9,12H,3,5,7H2,(H,17,20)
• InChIKey: KLYPRTMXPABSRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl}-1,3-benzothiazole
• IUPAC Traditional name: 2-{1-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]pyrrolidin-2-yl}-1,3-benzothiazole
• Synonyms: 2-(1-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-2-pyrrolidinyl)-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.936626
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7628633
• LogD (pH = 7.4): 1.7629213
• Log P: 1.7629234
• Molar Refractivity: 98.1622 cm^3
• Polarizability: 36.225216 Å^3
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.02
• LOG S: -3.19
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 3