2-{5-[1-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

• ChemBase ID: 645556
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CCC(c2[nH]nc(c2)CC(=O)O)CC1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCC(CC1)c1[nH]nc(c1)CC(=O)O
• InChI: InChI=1S/C19H25N5O3/c1-11-2-3-15-14(8-11)18(23-21-15)19(27)24-6-4-12(5-7-24)16-9-13(20-22-16)10-17(25)26/h9,11-12H,2-8,10H2,1H3,(H,20,22)(H,21,23)(H,25,26)
• InChIKey: MWFIENIXQPBFTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[1-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• IUPAC Traditional name: {5-[1-(5-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• Synonyms: (5-{1-[(5-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.062399
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.09338286
• LogD (pH = 7.4): -1.5766395
• Log P: 1.5496318
• Molar Refractivity: 101.4648 cm^3
• Polarizability: 37.444435 Å^3
• Polar Surface Area: 114.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.44
• LOG S: -2.28
• Polar Surface Area: 114.97 Å^2
• Rotatable Bonds: 4