2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase ID: 641353
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCc1c(n2nccc2)cccc1)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C17H20N6O/c1-11-15(12(2)22-21-11)16(18)17(24)19-10-13-6-3-4-7-14(13)23-9-5-8-20-23/h3-9,16H,10,18H2,1-2H3,(H,19,24)(H,21,22)
• InChIKey: MBIRLLXWHWPSDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[2-(pyrazol-1-yl)phenyl]methyl}acetamide
• Synonyms: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(1H-pyrazol-1-yl)benzyl]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 3
• Log P: 0.75
• LOG S: -2.21
• Polar Surface Area: 101.62 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.629076
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2095021
• LogD (pH = 7.4): 0.3582982
• Log P: 0.65109444
• Molar Refractivity: 93.4831 cm^3
• Polarizability: 35.58218 Å^3
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 5