N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase ID: 436738
• Molecular Formular: C14H20N4O2S
• Molecular Mass: 308.3992
• Monoisotopic Mass: 308.1306969
• SMILES: n1c(cc([nH]1)COC)CN(C(=O)CCc1c(ncs1)C)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)CCc1scnc1C)C
• InChI: InChI=1S/C14H20N4O2S/c1-10-13(21-9-15-10)4-5-14(19)18(2)7-11-6-12(8-20-3)17-16-11/h6,9H,4-5,7-8H2,1-3H3,(H,16,17)
• InChIKey: AAVMAZGDESTZDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• Synonyms: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.776049
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5241101
• LogD (pH = 7.4): 0.524459
• Log P: 0.52448153
• Molar Refractivity: 82.5426 cm^3
• Polarizability: 31.103252 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.23
• LOG S: -2.56
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 7