4-hydroxy-3-methyl-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase ID: 413996
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(cn(nc1)C)CN1CC(CNC(=O)c2cc(c(cc2)O)C)CC1
• Canonical SMILES: Cn1ncc(c1)CN1CCC(C1)CNC(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C18H24N4O2/c1-13-7-16(3-4-17(13)23)18(24)19-8-14-5-6-22(11-14)12-15-9-20-21(2)10-15/h3-4,7,9-10,14,23H,5-6,8,11-12H2,1-2H3,(H,19,24)
• InChIKey: WVKAJTLCKWQENU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-methyl-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC Traditional name: 4-hydroxy-3-methyl-N-({1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide
• Synonyms: 4-hydroxy-3-methyl-N-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.954155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2249218
• LogD (pH = 7.4): 0.5322664
• Log P: 1.0379193
• Molar Refractivity: 106.1405 cm^3
• Polarizability: 35.539455 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.77
• LOG S: -1.67
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5