N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase ID: 536837
• Molecular Formular: C13H19N5OS
• Molecular Mass: 293.38786
• Monoisotopic Mass: 293.13103125
• SMILES: n1c(scc1CN(C(=O)CCn1ncnc1)C)C(C)C
• Canonical SMILES: CC(c1scc(n1)CN(C(=O)CCn1ncnc1)C)C
• InChI: InChI=1S/C13H19N5OS/c1-10(2)13-16-11(7-20-13)6-17(3)12(19)4-5-18-9-14-8-15-18/h7-10H,4-6H2,1-3H3
• InChIKey: LXCAREXPPOBYCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC Traditional name: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide
• Synonyms: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.90047896
• LogD (pH = 7.4): 0.9013059
• Log P: 0.90131646
• Molar Refractivity: 89.476 cm^3
• Polarizability: 29.535597 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.02
• LOG S: -2.67
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 6