3-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-N-(1-methyl-1H-pyrazol-5-yl)benzamide

• ChemBase ID: 641460
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(NC(=O)c2cc(CN(Cc3n[nH]c(c3)C3CC3)C)ccc2)n(ncc1)C
• Canonical SMILES: CN(Cc1n[nH]c(c1)C1CC1)Cc1cccc(c1)C(=O)Nc1ccnn1C
• InChI: InChI=1S/C20H24N6O/c1-25(13-17-11-18(24-23-17)15-6-7-15)12-14-4-3-5-16(10-14)20(27)22-19-8-9-21-26(19)2/h3-5,8-11,15H,6-7,12-13H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: JUYXJWFJLQNWDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-N-(1-methyl-1H-pyrazol-5-yl)benzamide
• IUPAC Traditional name: 3-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)-N-(2-methylpyrazol-3-yl)benzamide
• Synonyms: 3-{[[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino]methyl}-N-(1-methyl-1H-pyrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.725217
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2593906
• LogD (pH = 7.4): 2.210664
• Log P: 2.257138
• Molar Refractivity: 118.4118 cm^3
• Polarizability: 39.67021 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.59
• LOG S: -3.21
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 7