3-(2-amino-1,3-thiazol-4-yl)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]propanamide

• ChemBase ID: 358058
• Molecular Formular: C14H21N5OS
• Molecular Mass: 307.41444
• Monoisotopic Mass: 307.14668132
• SMILES: n1(nc(cc1C)C)C(CNC(=O)CCc1nc(sc1)N)C
• Canonical SMILES: O=C(CCc1csc(n1)N)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C14H21N5OS/c1-9-6-10(2)19(18-9)11(3)7-16-13(20)5-4-12-8-21-14(15)17-12/h6,8,11H,4-5,7H2,1-3H3,(H2,15,17)(H,16,20)
• InChIKey: WDKGLKXQANTDEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)propyl]propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.262699
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.773508
• LogD (pH = 7.4): 0.83655214
• Log P: 0.83741647
• Molar Refractivity: 94.7962 cm^3
• Polarizability: 31.45886 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.76
• LOG S: -2.09
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6