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

• ChemBase ID: 516526
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: c1(cn(nc1)C)NC(=O)c1ccc(CN2CC(CC2)N(CC)CC)cc1
• Canonical SMILES: CCN(C1CCN(C1)Cc1ccc(cc1)C(=O)Nc1cnn(c1)C)CC
• InChI: InChI=1S/C20H29N5O/c1-4-25(5-2)19-10-11-24(15-19)13-16-6-8-17(9-7-16)20(26)22-18-12-21-23(3)14-18/h6-9,12,14,19H,4-5,10-11,13,15H2,1-3H3,(H,22,26)
• InChIKey: IWFWLMOWESDKGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.463449
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5472286
• LogD (pH = 7.4): -0.48121125
• Log P: 2.1148498
• Molar Refractivity: 119.1205 cm^3
• Polarizability: 40.403053 Å^3
• Polar Surface Area: 53.4 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: 2.39
• LOG S: -3.84
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 7