N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 791988
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCc1nc(sc1)N(C)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C17H19N5O2S/c1-22(2)17-20-12(10-25-17)8-18-16(23)14-9-19-21-15(14)11-5-4-6-13(7-11)24-3/h4-7,9-10H,8H2,1-3H3,(H,18,23)(H,19,21)
• InChIKey: AQVBQEXQNRGIQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• Synonyms: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.725838
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.483719
• LogD (pH = 7.4): 2.482146
• Log P: 2.4841824
• Molar Refractivity: 98.1486 cm^3
• Polarizability: 37.47443 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.16
• LOG S: -2.8
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 6