2-chloro-N-(1-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase ID: 590579
• Molecular Formular: C21H25ClN6O
• Molecular Mass: 412.9158
• Monoisotopic Mass: 412.17783713
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCn1nccc1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1ccnn1C1CCN(CC1)CCCn1cccn1
• InChI: InChI=1S/C21H25ClN6O/c22-19-6-2-1-5-18(19)21(29)25-20-7-11-24-28(20)17-8-15-26(16-9-17)12-4-14-27-13-3-10-23-27/h1-3,5-7,10-11,13,17H,4,8-9,12,14-16H2,(H,25,29)
• InChIKey: WMBFBDAPZPZEBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC Traditional name: 2-chloro-N-(2-{1-[3-(pyrazol-1-yl)propyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• Synonyms: 2-chloro-N-(1-{1-[3-(1H-pyrazol-1-yl)propyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.209975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.75708026
• LogD (pH = 7.4): 0.7728284
• Log P: 2.5026731
• Molar Refractivity: 137.8619 cm^3
• Polarizability: 43.41407 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.47
• LOG S: -5.46
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7