4-{3-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]propoxy}benzamide

• ChemBase ID: 579902
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(cn(nc1)C)C1=CCN(CC1)CCCOc1ccc(C(=O)N)cc1
• Canonical SMILES: Cn1ncc(c1)C1=CCN(CC1)CCCOc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H24N4O2/c1-22-14-17(13-21-22)15-7-10-23(11-8-15)9-2-12-25-18-5-3-16(4-6-18)19(20)24/h3-7,13-14H,2,8-12H2,1H3,(H2,20,24)
• InChIKey: SXNKNXPUDWZYPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]propoxy}benzamide
• IUPAC Traditional name: 4-{3-[4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]propoxy}benzamide
• Synonyms: 4-{3-[4-(1-methyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]propoxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.619181
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2479584
• LogD (pH = 7.4): 0.5250634
• Log P: 1.3329297
• Molar Refractivity: 110.8691 cm^3
• Polarizability: 37.36014 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -3.17
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 7