methyl 3-{[3-(1H-indol-3-yl)propanamido]methyl}-5-[2-(1H-pyrazol-1-yl)acetamido]benzoate

• ChemBase ID: 405702
• Molecular Formular: C25H25N5O4
• Molecular Mass: 459.4971
• Monoisotopic Mass: 459.19065431
• SMILES: n1(nccc1)CC(=O)Nc1cc(C(=O)OC)cc(c1)CNC(=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: COC(=O)c1cc(CNC(=O)CCc2c[nH]c3c2cccc3)cc(c1)NC(=O)Cn1cccn1
• InChI: InChI=1S/C25H25N5O4/c1-34-25(33)19-11-17(12-20(13-19)29-24(32)16-30-10-4-9-28-30)14-27-23(31)8-7-18-15-26-22-6-3-2-5-21(18)22/h2-6,9-13,15,26H,7-8,14,16H2,1H3,(H,27,31)(H,29,32)
• InChIKey: YTBJVAUSKFAYKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[3-(1H-indol-3-yl)propanamido]methyl}-5-[2-(1H-pyrazol-1-yl)acetamido]benzoate
• IUPAC Traditional name: methyl 3-{[3-(1H-indol-3-yl)propanamido]methyl}-5-[2-(pyrazol-1-yl)acetamido]benzoate
• Synonyms: methyl 3-({[3-(1H-indol-3-yl)propanoyl]amino}methyl)-5-[(1H-pyrazol-1-ylacetyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.841236
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6390412
• LogD (pH = 7.4): 2.6391506
• Log P: 2.6391535
• Molar Refractivity: 139.6752 cm^3
• Polarizability: 49.3929 Å^3
• Polar Surface Area: 118.11 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.53
• LOG S: -6.31
• Polar Surface Area: 118.11 Å^2
• Rotatable Bonds: 9