N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(dimethylamino)-2-(2-methylphenyl)acetamide

• ChemBase ID: 849465
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: Cc1cc(n(n1)CC1(CNC(=O)C(c2ccccc2C)N(C)C)CC1)C
• InChI: InChI=1S/C21H30N4O/c1-15-8-6-7-9-18(15)19(24(4)5)20(26)22-13-21(10-11-21)14-25-17(3)12-16(2)23-25/h6-9,12,19H,10-11,13-14H2,1-5H3,(H,22,26)
• InChIKey: DQYGTFJRLNZSDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(dimethylamino)-2-(2-methylphenyl)acetamide
• IUPAC Traditional name: 2-(dimethylamino)-N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(2-methylphenyl)acetamide
• Synonyms: 2-(dimethylamino)-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-2-(2-methylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.525952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7608489
• LogD (pH = 7.4): 2.3598373
• Log P: 2.6631584
• Molar Refractivity: 116.7468 cm^3
• Polarizability: 40.599125 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.0
• LOG S: -4.35
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7