N-(1-{1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenoxypropanamide

• ChemBase ID: 455529
• Molecular Formular: C24H30N6O3
• Molecular Mass: 450.5334
• Monoisotopic Mass: 450.23793885
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCn2c(ncc2)C)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)CCn1ccnc1C)CCOc1ccccc1
• InChI: InChI=1S/C24H30N6O3/c1-19-25-13-17-28(19)16-10-24(32)29-14-8-20(9-15-29)30-22(7-12-26-30)27-23(31)11-18-33-21-5-3-2-4-6-21/h2-7,12-13,17,20H,8-11,14-16,18H2,1H3,(H,27,31)
• InChIKey: IGTZGTJWNQHXES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenoxypropanamide
• IUPAC Traditional name: N-(2-{1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-4-yl}pyrazol-3-yl)-3-phenoxypropanamide
• Synonyms: N-(1-{1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.469342
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.13696204
• LogD (pH = 7.4): 0.63186675
• Log P: 0.8755824
• Molar Refractivity: 135.952 cm^3
• Polarizability: 47.537403 Å^3
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.9
• LOG S: -6.08
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 9