2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{[1-(propan-2-yl)piperidin-4-yl]formamido}acetic acid

• ChemBase ID: 532226
• Molecular Formular: C16H26N4O3
• Molecular Mass: 322.40264
• Monoisotopic Mass: 322.20049071
• SMILES: c1(C(NC(=O)C2CCN(CC2)C(C)C)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: CC(N1CCC(CC1)C(=O)NC(c1c(C)n[nH]c1C)C(=O)O)C
• InChI: InChI=1S/C16H26N4O3/c1-9(2)20-7-5-12(6-8-20)15(21)17-14(16(22)23)13-10(3)18-19-11(13)4/h9,12,14H,5-8H2,1-4H3,(H,17,21)(H,18,19)(H,22,23)
• InChIKey: QAGSVJZHYOBGDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-{[1-(propan-2-yl)piperidin-4-yl]formamido}acetic acid
• IUPAC Traditional name: (3,5-dimethyl-1H-pyrazol-4-yl)[(1-isopropylpiperidin-4-yl)formamido]acetic acid
• Synonyms: (3,5-dimethyl-1H-pyrazol-4-yl){[(1-isopropyl-4-piperidinyl)carbonyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9225297
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.2327025
• LogD (pH = 7.4): -2.2309449
• Log P: -2.2291787
• Molar Refractivity: 88.1274 cm^3
• Polarizability: 33.47248 Å^3
• Polar Surface Area: 98.32 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: 1.09
• LOG S: -2.48
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 5