4-methoxy-N-(1-{1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase ID: 667321
• Molecular Formular: C21H26N6O2
• Molecular Mass: 394.47014
• Monoisotopic Mass: 394.2117241
• SMILES: c1(n(ncc1)C1CCN(Cc2[nH]nc(c2)C)CC1)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C21H26N6O2/c1-15-13-17(25-24-15)14-26-11-8-18(9-12-26)27-20(7-10-22-27)23-21(28)16-3-5-19(29-2)6-4-16/h3-7,10,13,18H,8-9,11-12,14H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: CKEOUXMSMGULAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.74983
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4689487
• LogD (pH = 7.4): 1.1723222
• Log P: 1.5314449
• Molar Refractivity: 124.4315 cm^3
• Polarizability: 42.198746 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.48
• LOG S: -4.53
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 5