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

• ChemBase ID: 852971
• Molecular Formular: C13H20N6OS
• Molecular Mass: 308.4025
• Monoisotopic Mass: 308.14193029
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)CCc1nc(sc1)N)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)CCc1csc(n1)N
• InChI: InChI=1S/C13H20N6OS/c1-9(2)19-8-15-17-11(19)6-18(3)12(20)5-4-10-7-21-13(14)16-10/h7-9H,4-6H2,1-3H3,(H2,14,16)
• InChIKey: MWLCOQAMOGXKNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73421
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.26144964
• LogD (pH = 7.4): -0.20104851
• Log P: -0.20021799
• Molar Refractivity: 83.7152 cm^3
• Polarizability: 30.696455 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.17
• LOG S: -2.61
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 6