1-methyl-3-propyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 313499
• Molecular Formular: C16H18N6OS
• Molecular Mass: 342.41872
• Monoisotopic Mass: 342.12628023
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1nc(sc1)c1ncccn1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1csc(n1)c1ncccn1)C
• InChI: InChI=1S/C16H18N6OS/c1-3-5-11-8-13(22(2)21-11)15(23)19-9-12-10-24-16(20-12)14-17-6-4-7-18-14/h4,6-8,10H,3,5,9H2,1-2H3,(H,19,23)
• InChIKey: RYTYNAXQDJLSHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-propyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-methyl-5-propyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}pyrazole-3-carboxamide
• Synonyms: 1-methyl-3-propyl-N-{[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.202251
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7630366
• LogD (pH = 7.4): 1.7631273
• Log P: 1.7631286
• Molar Refractivity: 123.973 cm^3
• Polarizability: 34.28867 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.06
• LOG S: -2.6
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6