N-(1-{1-[4-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase ID: 627053
• Molecular Formular: C22H24N6O2
• Molecular Mass: 404.46496
• Monoisotopic Mass: 404.19607404
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ccc(n3nccc3)cc2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H24N6O2/c29-21(16-2-3-16)25-20-8-12-24-28(20)19-9-14-26(15-10-19)22(30)17-4-6-18(7-5-17)27-13-1-11-23-27/h1,4-8,11-13,16,19H,2-3,9-10,14-15H2,(H,25,29)
• InChIKey: QZQDUEYTYMHDQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441411
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7014652
• LogD (pH = 7.4): 1.7015948
• Log P: 1.7015969
• Molar Refractivity: 125.2314 cm^3
• Polarizability: 42.962696 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.04
• LOG S: -7.25
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5