N-{1-[1-(azetidine-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-chlorobenzamide

• ChemBase ID: 493699
• Molecular Formular: C19H22ClN5O2
• Molecular Mass: 387.86328
• Monoisotopic Mass: 387.14620265
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2CNC2)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl)C1CNC1
• InChI: InChI=1S/C19H22ClN5O2/c20-16-4-2-1-3-15(16)18(26)23-17-5-8-22-25(17)14-6-9-24(10-7-14)19(27)13-11-21-12-13/h1-5,8,13-14,21H,6-7,9-12H2,(H,23,26)
• InChIKey: CMRDFBBGYKNSLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(azetidine-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-chlorobenzamide
• IUPAC Traditional name: N-{2-[1-(azetidine-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}-2-chlorobenzamide
• Synonyms: N-{1-[1-(azetidin-3-ylcarbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-chlorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.210004
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1887326
• LogD (pH = 7.4): -1.0094846
• Log P: 0.9662823
• Molar Refractivity: 115.1969 cm^3
• Polarizability: 39.52038 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.84
• LOG S: -2.75
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4