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

• ChemBase ID: 777367
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c1(NC(=O)c2cc(CN(CC(=O)OC)C)ccc2)c(cnn1C)C
• Canonical SMILES: COC(=O)CN(Cc1cccc(c1)C(=O)Nc1c(C)cnn1C)C
• InChI: InChI=1S/C17H22N4O3/c1-12-9-18-21(3)16(12)19-17(23)14-7-5-6-13(8-14)10-20(2)11-15(22)24-4/h5-9H,10-11H2,1-4H3,(H,19,23)
• InChIKey: ZTMGVTLAQLNVKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.23295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2363162
• LogD (pH = 7.4): 1.6519988
• Log P: 1.6609772
• Molar Refractivity: 104.1858 cm^3
• Polarizability: 34.782784 Å^3
• Polar Surface Area: 76.46 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: 0.68
• LOG S: -2.19
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7