2-(5-{1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

• ChemBase ID: 610261
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n1n(cc(n1)CN1CCC(c2[nH]nc(c2)CC(=O)O)CC1)c1ccccc1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C19H22N6O2/c26-19(27)11-15-10-18(22-20-15)14-6-8-24(9-7-14)12-16-13-25(23-21-16)17-4-2-1-3-5-17/h1-5,10,13-14H,6-9,11-12H2,(H,20,22)(H,26,27)
• InChIKey: LRCVNMREHXMTNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• IUPAC Traditional name: (5-{1-[(1-phenyl-1,2,3-triazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• Synonyms: (5-{1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7320995
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5240943
• LogD (pH = 7.4): -0.85676575
• Log P: -0.5318511
• Molar Refractivity: 102.1603 cm^3
• Polarizability: 38.892887 Å^3
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.81
• LOG S: -4.63
• Polar Surface Area: 99.93 Å^2
• Rotatable Bonds: 6