3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase ID: 643802
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: n1c(noc1CNC(=O)CCc1n[nH]c2c1CCCC2)Cc1sccc1
• Canonical SMILES: O=C(CCc1n[nH]c2c1CCCC2)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C18H21N5O2S/c24-17(8-7-15-13-5-1-2-6-14(13)21-22-15)19-11-18-20-16(23-25-18)10-12-4-3-9-26-12/h3-4,9H,1-2,5-8,10-11H2,(H,19,24)(H,21,22)
• InChIKey: GWVDANDQUUSKQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC Traditional name: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• Synonyms: 3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.522095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7610078
• LogD (pH = 7.4): 2.7611964
• Log P: 2.7612019
• Molar Refractivity: 100.2547 cm^3
• Polarizability: 36.97405 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.01
• LOG S: -3.62
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 7