2-(ethylamino)-N,4-dimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase ID: 503517
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(C(=O)N(Cc2cc(n[nH]2)c2ccccc2)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N(Cc1[nH]nc(c1)c1ccccc1)C)C
• InChI: InChI=1S/C18H21N5OS/c1-4-19-18-20-12(2)16(25-18)17(24)23(3)11-14-10-15(22-21-14)13-8-6-5-7-9-13/h5-10H,4,11H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: QTPIGQZHEGODBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N,4-dimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N,4-dimethyl-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]-1,3-thiazole-5-carboxamide
• Synonyms: 2-(ethylamino)-N,4-dimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.089467
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6890996
• LogD (pH = 7.4): 2.6894066
• Log P: 2.6894107
• Molar Refractivity: 101.8712 cm^3
• Polarizability: 38.55288 Å^3
• Polar Surface Area: 73.91 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: 1.57
• LOG S: -3.13
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6