3-[1-(1-benzyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-N-cyclopropylpropanamide

• ChemBase ID: 608809
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(C(=O)N2CC(CCC(=O)NC3CC3)CCC2)cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)C(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c27-21(24-20-9-10-20)11-8-18-7-4-12-25(14-18)22(28)19-13-23-26(16-19)15-17-5-2-1-3-6-17/h1-3,5-6,13,16,18,20H,4,7-12,14-15H2,(H,24,27)
• InChIKey: FUHMKRAJUWOKEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-benzyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]-N-cyclopropylpropanamide
• IUPAC Traditional name: 3-[1-(1-benzylpyrazole-4-carbonyl)piperidin-3-yl]-N-cyclopropylpropanamide
• Synonyms: 3-{1-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}-N-cyclopropylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.277898
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0900922
• LogD (pH = 7.4): 2.0901039
• Log P: 2.0901039
• Molar Refractivity: 119.8569 cm^3
• Polarizability: 41.339947 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -5.21
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7