N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 317575
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: c1(c([nH]nc1C)C)CNC(=O)c1c(C2CNCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1C1CCNC1)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H22N4O/c1-11-16(12(2)21-20-11)10-19-17(22)15-6-4-3-5-14(15)13-7-8-18-9-13/h3-6,13,18H,7-10H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: HYOPINYIWIMJTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(pyrrolidin-3-yl)benzamide
• Synonyms: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7487755
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.091917
• LogD (pH = 7.4): -1.7251686
• Log P: 1.1456008
• Molar Refractivity: 88.8173 cm^3
• Polarizability: 33.008217 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.41
• LOG S: -2.58
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 4