2-{5-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

• ChemBase ID: 786083
• Molecular Formular: C17H18N6O3
• Molecular Mass: 354.36322
• Monoisotopic Mass: 354.14403847
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CCC(c3[nH]nc(c3)CC(=O)O)CC1)c2
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C17H18N6O3/c24-16(25)9-12-8-14(19-18-12)10-3-5-23(6-4-10)17(26)11-1-2-13-15(7-11)21-22-20-13/h1-2,7-8,10H,3-6,9H2,(H,18,19)(H,24,25)(H,20,21,22)
• InChIKey: ICRPCZLEXFOPRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• IUPAC Traditional name: {5-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• Synonyms: {5-[1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.05962
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.4166924
• LogD (pH = 7.4): -2.147181
• Log P: 1.0402938
• Molar Refractivity: 94.293 cm^3
• Polarizability: 35.723347 Å^3
• Polar Surface Area: 127.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.07
• LOG S: -3.03
• Polar Surface Area: 127.86 Å^2
• Rotatable Bonds: 4