methyl 4-{[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}-1H-pyrazole-3-carboxylate

• ChemBase ID: 336969
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(c(n[nH]c1)C(=O)OC)CN(C1c2c(CCC1)cccc2)C
• Canonical SMILES: COC(=O)c1n[nH]cc1CN(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C17H21N3O2/c1-20(11-13-10-18-19-16(13)17(21)22-2)15-9-5-7-12-6-3-4-8-14(12)15/h3-4,6,8,10,15H,5,7,9,11H2,1-2H3,(H,18,19)
• InChIKey: HMPOLDTXRCVLNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 4-{[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}-1H-pyrazole-3-carboxylate
• Synonyms: methyl 4-{[methyl(1,2,3,4-tetrahydro-1-naphthalenyl)amino]methyl}-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.972445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.99818337
• LogD (pH = 7.4): 2.6840436
• Log P: 3.12142
• Molar Refractivity: 86.7358 cm^3
• Polarizability: 32.926476 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.68
• LOG S: -2.66
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5