1-(2,3-dihydro-1H-indol-1-yl)-2-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one

• ChemBase ID: 555437
• Molecular Formular: C19H25N5OS
• Molecular Mass: 371.4997
• Monoisotopic Mass: 371.17798145
• SMILES: n1(c(nnc1SCC(=O)N1c2c(CC1)cccc2)CC1CCNCC1)C
• Canonical SMILES: O=C(N1CCc2c1cccc2)CSc1nnc(n1C)CC1CCNCC1
• InChI: InChI=1S/C19H25N5OS/c1-23-17(12-14-6-9-20-10-7-14)21-22-19(23)26-13-18(25)24-11-8-15-4-2-3-5-16(15)24/h2-5,14,20H,6-13H2,1H3
• InChIKey: BCSGCJYJUSTBHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-indol-1-yl)-2-{[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
• IUPAC Traditional name: 1-(2,3-dihydroindol-1-yl)-2-{[4-methyl-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl}ethanone
• Synonyms: 1-({[4-methyl-5-(piperidin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)indoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.534982
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8812519
• LogD (pH = 7.4): -1.4239472
• Log P: 1.3506173
• Molar Refractivity: 106.7403 cm^3
• Polarizability: 40.291912 Å^3
• Polar Surface Area: 63.05 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: 0.97
• LOG S: -2.74
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5