1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase ID: 828799
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(C(=O)Cc2cn(cc2)C)CC1
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)C
• InChI: InChI=1S/C19H26N4O3/c1-14(2)16-5-9-23(20-16)19(18(25)26)6-10-22(11-7-19)17(24)12-15-4-8-21(3)13-15/h4-5,8-9,13-14H,6-7,10-12H2,1-3H3,(H,25,26)
• InChIKey: SVEQJPWGMCHWRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(3-isopropylpyrazol-1-yl)-1-[2-(1-methylpyrrol-3-yl)acetyl]piperidine-4-carboxylic acid
• Synonyms: 4-(3-isopropyl-1H-pyrazol-1-yl)-1-[(1-methyl-1H-pyrrol-3-yl)acetyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9173017
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25232866
• LogD (pH = 7.4): -1.3477836
• Log P: 1.6867688
• Molar Refractivity: 108.9784 cm^3
• Polarizability: 37.394367 Å^3
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.92
• LOG S: -3.45
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 5