N-methyl-3-(5-methylthiophen-2-yl)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 677255
• Molecular Formular: C18H23N5OS
• Molecular Mass: 357.47312
• Monoisotopic Mass: 357.16233138
• SMILES: c1(c(nn(c1C)C)C)C(N(C(=O)c1cc(n[nH]1)c1sc(cc1)C)C)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N(C(c1c(C)nn(c1C)C)C)C
• InChI: InChI=1S/C18H23N5OS/c1-10-7-8-16(25-10)14-9-15(20-19-14)18(24)22(5)12(3)17-11(2)21-23(6)13(17)4/h7-9,12H,1-6H3,(H,19,20)
• InChIKey: ZVWUTBCWKZCWCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(5-methylthiophen-2-yl)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-methyl-5-(5-methylthiophen-2-yl)-N-[1-(trimethylpyrazol-4-yl)ethyl]-2H-pyrazole-3-carboxamide
• Synonyms: N-methyl-3-(5-methyl-2-thienyl)-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.960306
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8492045
• LogD (pH = 7.4): 2.839823
• Log P: 2.8513477
• Molar Refractivity: 112.8811 cm^3
• Polarizability: 38.562088 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -3.1
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4