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

• ChemBase ID: 613200
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: c1(c(CN2CCC(Cn3nccc3)CC2)c[nH]n1)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C14H19N5O2/c20-14(21)13-12(8-15-17-13)10-18-6-2-11(3-7-18)9-19-5-1-4-16-19/h1,4-5,8,11H,2-3,6-7,9-10H2,(H,15,17)(H,20,21)
• InChIKey: CQADXOCOUBERKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-{[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-{[4-(1H-pyrazol-1-ylmethyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.847496
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7702322
• LogD (pH = 7.4): -1.8060691
• Log P: -1.7707396
• Molar Refractivity: 90.4147 cm^3
• Polarizability: 29.524298 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.04
• LOG S: -2.65
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 5