methyl 4-{[methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})amino]methyl}-1H-pyrazole-3-carboxylate

• ChemBase ID: 700649
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c1(c(c[nH]n1)CN(Cc1ccc(n2nccc2)cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1CN(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C17H19N5O2/c1-21(12-14-10-18-20-16(14)17(23)24-2)11-13-4-6-15(7-5-13)22-9-3-8-19-22/h3-10H,11-12H2,1-2H3,(H,18,20)
• InChIKey: WDCQACNZRRJUDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})amino]methyl}-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: methyl 4-{[methyl({[4-(pyrazol-1-yl)phenyl]methyl})amino]methyl}-1H-pyrazole-3-carboxylate
• Synonyms: methyl 4-({methyl[4-(1H-pyrazol-1-yl)benzyl]amino}methyl)-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.971038
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6626551
• LogD (pH = 7.4): 2.0574608
• Log P: 2.2184455
• Molar Refractivity: 92.9157 cm^3
• Polarizability: 35.284794 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.62
• LOG S: -1.95
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 7