2-[2-chloro-4-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)phenoxy]acetamide

• ChemBase ID: 512254
• Molecular Formular: C17H21ClN4O2
• Molecular Mass: 348.82724
• Monoisotopic Mass: 348.13530361
• SMILES: c1([nH]nc(c1)CN(Cc1cc(c(OCC(=O)N)cc1)Cl)C)C1CC1
• Canonical SMILES: CN(Cc1n[nH]c(c1)C1CC1)Cc1ccc(c(c1)Cl)OCC(=O)N
• InChI: InChI=1S/C17H21ClN4O2/c1-22(9-13-7-15(21-20-13)12-3-4-12)8-11-2-5-16(14(18)6-11)24-10-17(19)23/h2,5-7,12H,3-4,8-10H2,1H3,(H2,19,23)(H,20,21)
• InChIKey: QJYAFVQCDSELLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-chloro-4-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)phenoxy]acetamide
• IUPAC Traditional name: 2-[2-chloro-4-({[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino}methyl)phenoxy]acetamide
• Synonyms: 2-(2-chloro-4-{[[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino]methyl}phenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.903204
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.47469333
• LogD (pH = 7.4): 1.6739544
• Log P: 1.7655163
• Molar Refractivity: 93.8964 cm^3
• Polarizability: 35.969566 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.08
• LOG S: -3.52
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 8