1-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 843113
• Molecular Formular: C15H22N4OS
• Molecular Mass: 306.42638
• Monoisotopic Mass: 306.15143234
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCc1nc(cs1)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCCc1scc(n1)C)C)C
• InChI: InChI=1S/C15H22N4OS/c1-10(2)7-12-8-13(19(4)18-12)15(20)16-6-5-14-17-11(3)9-21-14/h8-10H,5-7H2,1-4H3,(H,16,20)
• InChIKey: VRUBTBBUDYHXMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-(2-methylpropyl)pyrazole-3-carboxamide
• Synonyms: 3-isobutyl-1-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.437274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.783354
• LogD (pH = 7.4): 1.7837276
• Log P: 1.7837324
• Molar Refractivity: 95.6209 cm^3
• Polarizability: 31.860512 Å^3
• Polar Surface Area: 59.81 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 2.13
• LOG S: -3.25
• Polar Surface Area: 59.81 Å^2