4-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-{1-[(methylcarbamoyl)methyl]-1H-pyrazol-4-yl}benzamide

• ChemBase ID: 663541
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: n1(ncc(c1)NC(=O)c1ccc(CN2CC=CC2)cc1)CC(=O)NC
• Canonical SMILES: CNC(=O)Cn1ncc(c1)NC(=O)c1ccc(cc1)CN1CC=CC1
• InChI: InChI=1S/C18H21N5O2/c1-19-17(24)13-23-12-16(10-20-23)21-18(25)15-6-4-14(5-7-15)11-22-8-2-3-9-22/h2-7,10,12H,8-9,11,13H2,1H3,(H,19,24)(H,21,25)
• InChIKey: UBENDYNUCUIMNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-{1-[(methylcarbamoyl)methyl]-1H-pyrazol-4-yl}benzamide
• IUPAC Traditional name: 4-(2,5-dihydropyrrol-1-ylmethyl)-N-{1-[(methylcarbamoyl)methyl]pyrazol-4-yl}benzamide
• Synonyms: 4-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-{1-[2-(methylamino)-2-oxoethyl]-1H-pyrazol-4-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.21367
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9544454
• LogD (pH = 7.4): -0.18029457
• Log P: 0.68479496
• Molar Refractivity: 110.1907 cm^3
• Polarizability: 36.24269 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.46
• LOG S: -2.07
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6