N-(2-{4-[(1-methyl-1H-pyrazol-4-yl)methyl]morpholin-2-yl}ethyl)thiophene-3-carboxamide

• ChemBase ID: 495485
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: c1(C(=O)NCCC2OCCN(Cc3cn(nc3)C)C2)cscc1
• Canonical SMILES: Cn1ncc(c1)CN1CCOC(C1)CCNC(=O)c1cscc1
• InChI: InChI=1S/C16H22N4O2S/c1-19-9-13(8-18-19)10-20-5-6-22-15(11-20)2-4-17-16(21)14-3-7-23-12-14/h3,7-9,12,15H,2,4-6,10-11H2,1H3,(H,17,21)
• InChIKey: QSOBNKUHFVKTMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-[(1-methyl-1H-pyrazol-4-yl)methyl]morpholin-2-yl}ethyl)thiophene-3-carboxamide
• IUPAC Traditional name: N-(2-{4-[(1-methylpyrazol-4-yl)methyl]morpholin-2-yl}ethyl)thiophene-3-carboxamide
• Synonyms: N-(2-{4-[(1-methyl-1H-pyrazol-4-yl)methyl]morpholin-2-yl}ethyl)thiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.960972
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.04929759
• LogD (pH = 7.4): 0.85892314
• Log P: 0.9002082
• Molar Refractivity: 102.2841 cm^3
• Polarizability: 34.401478 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.04
• LOG S: -2.92
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6