2-(5-{1-[2-(1H-indazol-3-yl)acetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

• ChemBase ID: 626205
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: n1c(CC(=O)N2CCC(c3[nH]nc(c3)CC(=O)O)CC2)c2c([nH]1)cccc2
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)Cc1n[nH]c2c1cccc2
• InChI: InChI=1S/C19H21N5O3/c25-18(11-17-14-3-1-2-4-15(14)21-23-17)24-7-5-12(6-8-24)16-9-13(20-22-16)10-19(26)27/h1-4,9,12H,5-8,10-11H2,(H,20,22)(H,21,23)(H,26,27)
• InChIKey: VTDITLULUUGHFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{1-[2-(1H-indazol-3-yl)acetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• IUPAC Traditional name: (5-{1-[2-(1H-indazol-3-yl)acetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• Synonyms: {5-[1-(1H-indazol-3-ylacetyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0598283
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.054826893
• LogD (pH = 7.4): -1.7249019
• Log P: 1.401335
• Molar Refractivity: 99.9874 cm^3
• Polarizability: 38.61154 Å^3
• Polar Surface Area: 114.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.97
• LOG S: -2.71
• Polar Surface Area: 114.97 Å^2
• Rotatable Bonds: 5