3-{1-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidin-3-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 640174
• Molecular Formular: C16H19N9O2
• Molecular Mass: 369.38116
• Monoisotopic Mass: 369.16617089
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)Cn2c(nnn2)N)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1)Cn1nnnc1N
• InChI: InChI=1S/C16H19N9O2/c17-15-19-21-22-24(15)10-13(26)23-8-4-5-11(9-23)14-18-20-16(27)25(14)12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,8-10H2,(H,20,27)(H2,17,19,22)
• InChIKey: RKEIDWJCGJJKHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidin-3-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{1-[2-(5-amino-1,2,3,4-tetrazol-1-yl)acetyl]piperidin-3-yl}-4-phenyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-{1-[(5-amino-1H-tetrazol-1-yl)acetyl]piperidin-3-yl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.253892
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.10049716
• LogD (pH = 7.4): 0.094987676
• Log P: 0.100568496
• Molar Refractivity: 108.8326 cm^3
• Polarizability: 35.629543 Å^3
• Polar Surface Area: 134.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.36
• LOG S: -2.04
• Polar Surface Area: 140.61 Å^2
• Rotatable Bonds: 4