4,6-dimethyl-3-{[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 837605
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: n1(c(nc(n1)C(C)C)CC1C(=O)Nc2c1c(cc(c2)C)C)c1ncccc1
• Canonical SMILES: Cc1cc(C)c2c(c1)NC(=O)C2Cc1nc(nn1c1ccccn1)C(C)C
• InChI: InChI=1S/C21H23N5O/c1-12(2)20-24-18(26(25-20)17-7-5-6-8-22-17)11-15-19-14(4)9-13(3)10-16(19)23-21(15)27/h5-10,12,15H,11H2,1-4H3,(H,23,27)
• InChIKey: PYPWDUXRNCXHIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-3-{[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-{[5-isopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}-4,6-dimethyl-1,3-dihydroindol-2-one
• Synonyms: 3-[(3-isopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4,6-dimethyl-1,3-dihydro-2H-indol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.031748
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.633491
• LogD (pH = 7.4): 4.6335354
• Log P: 4.6335373
• Molar Refractivity: 107.8814 cm^3
• Polarizability: 39.510933 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.12
• LOG S: -4.5
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4