4-{[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 359123
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(C(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C15H22N4O3/c20-14(19-6-1-2-7-19)11-4-3-5-18(9-11)10-12-8-16-17-13(12)15(21)22/h8,11H,1-7,9-10H2,(H,16,17)(H,21,22)
• InChIKey: QGVNAWZESZAVIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-{[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-{[3-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8032703
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1933959
• LogD (pH = 7.4): -2.223678
• Log P: -2.193797
• Molar Refractivity: 82.5568 cm^3
• Polarizability: 31.066486 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.13
• LOG S: -2.63
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4