N-[1-(pyrazin-2-yl)piperidin-3-yl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase ID: 482447
• Molecular Formular: C16H17N7O
• Molecular Mass: 323.35248
• Monoisotopic Mass: 323.1494582
• SMILES: n1nc2c([nH]1)ccc(C(=O)NC1CN(c3nccnc3)CCC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)NC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C16H17N7O/c24-16(11-3-4-13-14(8-11)21-22-20-13)19-12-2-1-7-23(10-12)15-9-17-5-6-18-15/h3-6,8-9,12H,1-2,7,10H2,(H,19,24)(H,20,21,22)
• InChIKey: RZJUITQCDKCNIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyrazin-2-yl)piperidin-3-yl]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC Traditional name: N-[1-(pyrazin-2-yl)piperidin-3-yl]-1H-1,2,3-benzotriazole-5-carboxamide
• Synonyms: N-(1-pyrazin-2-ylpiperidin-3-yl)-1H-1,2,3-benzotriazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.215132
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.90911376
• LogD (pH = 7.4): 0.84980845
• Log P: 0.9100405
• Molar Refractivity: 89.7617 cm^3
• Polarizability: 34.03172 Å^3
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.99
• LOG S: -2.4
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 3