1-amino-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}cyclopropane-1-carboxamide

• ChemBase ID: 430281
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: n1(c(c(cn1)C(NC(=O)C1(CC1)N)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(C1(N)CC1)NC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C20H22N4O/c1-13(23-19(25)20(21)10-11-20)17-12-22-24(14(17)2)18-9-5-7-15-6-3-4-8-16(15)18/h3-9,12-13H,10-11,21H2,1-2H3,(H,23,25)
• InChIKey: UFBZQZZLWUXERC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-N-{1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl}cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-amino-N-{1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl}cyclopropane-1-carboxamide
• Synonyms: 1-amino-N-{1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethyl}cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.062345
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.20590988
• LogD (pH = 7.4): 1.4527395
• Log P: 2.3788743
• Molar Refractivity: 98.9663 cm^3
• Polarizability: 39.77725 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.83
• LOG S: -3.2
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 4