1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide

• ChemBase ID: 690160
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: C1(C(=O)N2CCC(c3c(c4cc(ccc4)C)cn[nH]3)CC2)(CC1)C(=O)N
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C20H24N4O2/c1-13-3-2-4-15(11-13)16-12-22-23-17(16)14-5-9-24(10-6-14)19(26)20(7-8-20)18(21)25/h2-4,11-12,14H,5-10H2,1H3,(H2,21,25)(H,22,23)
• InChIKey: UIEZEUFBWLLIEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• Synonyms: 1-({4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.279341
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7156252
• LogD (pH = 7.4): 1.7156907
• Log P: 1.7156917
• Molar Refractivity: 100.3038 cm^3
• Polarizability: 39.220592 Å^3
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.32
• LOG S: -2.9
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 4