3-[(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amino]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 418024
• Molecular Formular: C16H25N5OS
• Molecular Mass: 335.4676
• Monoisotopic Mass: 335.17798145
• SMILES: c1(c(n(nc1C)C)C)CN(CCC(=O)Nc1nccs1)C(C)C
• Canonical SMILES: O=C(Nc1nccs1)CCN(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H25N5OS/c1-11(2)21(10-14-12(3)19-20(5)13(14)4)8-6-15(22)18-16-17-7-9-23-16/h7,9,11H,6,8,10H2,1-5H3,(H,17,18,22)
• InChIKey: CRXXGQXWFACWEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amino]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-{isopropyl[(trimethylpyrazol-4-yl)methyl]amino}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-{isopropyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.774789
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1782537
• LogD (pH = 7.4): 0.47955218
• Log P: 1.8445177
• Molar Refractivity: 106.1557 cm^3
• Polarizability: 35.431206 Å^3
• Polar Surface Area: 63.05 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: 2.44
• LOG S: -3.73
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7