N-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-3-(1,2,3,6-tetrahydropyridin-1-ylmethyl)benzamide

• ChemBase ID: 518468
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c1(cc(nn1C)C(C)C)NC(=O)c1cc(CN2CC=CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CN1CCC=CC1)Nc1cc(nn1C)C(C)C
• InChI: InChI=1S/C20H26N4O/c1-15(2)18-13-19(23(3)22-18)21-20(25)17-9-7-8-16(12-17)14-24-10-5-4-6-11-24/h4-5,7-9,12-13,15H,6,10-11,14H2,1-3H3,(H,21,25)
• InChIKey: RIDGQPZEMMMJSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-3-(1,2,3,6-tetrahydropyridin-1-ylmethyl)benzamide
• IUPAC Traditional name: 3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-N-(5-isopropyl-2-methylpyrazol-3-yl)benzamide
• Synonyms: 3-(3,6-dihydropyridin-1(2H)-ylmethyl)-N-(3-isopropyl-1-methyl-1H-pyrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.929459
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3809249
• LogD (pH = 7.4): 3.0806713
• Log P: 3.5429227
• Molar Refractivity: 115.1884 cm^3
• Polarizability: 38.556915 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -4.16
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5