N-[1-(1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide

• ChemBase ID: 581119
• Molecular Formular: C20H28N6O2S
• Molecular Mass: 416.54032
• Monoisotopic Mass: 416.19944517
• SMILES: c1(n(ncc1)C1CCN(Cc2sc(nc2)N2CCOCC2)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C20H28N6O2S/c27-19(15-1-2-15)23-18-3-6-22-26(18)16-4-7-24(8-5-16)14-17-13-21-20(29-17)25-9-11-28-12-10-25/h3,6,13,15-16H,1-2,4-5,7-12,14H2,(H,23,27)
• InChIKey: JRJWRXPAQSCRHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.441416
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.80328566
• LogD (pH = 7.4): 0.95583004
• Log P: 1.6242083
• Molar Refractivity: 124.5095 cm^3
• Polarizability: 42.62747 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.64
• LOG S: -4.86
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 6